Volume 6; Issue 1

npj Computational Materials

Volume 6; Issue 1

1

Machine learning enabled autonomous microstructural characterization in 3D samples

Chan, Henry, Cherukara, Mathew, Loeffler, Troy D., Narayanan, Badri, Sankaranarayanan, Subramanian K. R. S.

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 4.53 MB

english, 2020

2

Combining thermodynamics with tensor completion techniques to enable multicomponent microstructure prediction

Coutinho, Yuri Amorim, Vervliet, Nico, De Lathauwer, Lieven, Moelans, Nele

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.65 MB

english, 2020

3

Unfolding the complexity of phonon quasi-particle physics in disordered materials

Mu, Sai, Olsen, Raina J., Dutta, Biswanath, Lindsay, Lucas, Samolyuk, German D., Berlijn, Tom, Specht, Eliot D., Jin, Ke, Bei, Hongbin, Hickel, Tilmann, Larson, Bennet C., Stocks, George M.

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 2.34 MB

english, 2020

4

Revisiting the anchoring behavior in lithium-sulfur batteries: many-body effect on the suppression of shuttle effect

Fang, Min, Liu, Xinyi, Ren, Ji-Chang, Yang, Sha, Su, Guirong, Fang, Qin, Lai, Jianzhong, Li, Shuang, Liu, Wei

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 905 KB

english, 2020

5

Electron transfer governed by lightâmatter interaction at metalâsemiconductor interface

Iida, Kenji, Noda, Masashi

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.59 MB

english, 2020

6

Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering

Kim, Bumseop, Kim, Jeongwoo, Shin, Dongbin, Choi, Min, Lee, Junhee, Park, Noejung

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.54 MB

english, 2020

7

High-harmonic generation from spin-polarised defects in solids

Mrudul, M. S., Tancogne-Dejean, Nicolas, Rubio, Angel, Dixit, Gopal

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 3.08 MB

english, 2020

8

Bio-inspired self-folding strategy to break the trade-off between strength and ductility in carbon-nanoarchitected materials

Jia, Xiangzheng, Liu, Ze, Gao, Enlai

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.36 MB

2020

9

Deep learning approach based on dimensionality reduction for designing electromagnetic nanostructures

Kiarashinejad, Yashar, Abdollahramezani, Sajjad, Adibi, Ali

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.60 MB

2020

10

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

Wang, Haihang, Gopal, Priya, Picozzi, Silvia, Curtarolo, Stefano, Buongiorno Nardelli, Marco, SÅawiÅska, Jagoda

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.61 MB

2020

11

Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

Ren, Zekun, Oviedo, Felipe, Thway, Maung, Tian, Siyu I. P., Wang, Yue, Xue, Hansong, Dario Perea, Jose, Layurova, Mariya, Heumueller, Thomas, Birgersson, Erik, Aberle, Armin G., Brabec, Christoph J.,

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.70 MB

english, 2020

12

The exotically stoichiometric compounds in AlâS system under high pressure

Shao, Sen, Zhu, Wenji, Lv, Jian, Wang, Yanchao, Chen, Yue, Ma, Yanming

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 2.02 MB

english, 2020

13

Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

Xu, Ziwei, Zhao, Guanghui, Qiu, Lu, Zhang, Xiuyun, Qiao, Guanjun, Ding, Feng

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.33 MB

2020

14

Author Correction: Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2

Maksov, Artem, Dyck, Ondrej, Wang, Kai, Xiao, Kai, Geohegan, David B., Sumpter, Bobby G., Vasudevan, Rama K., Jesse, Stephen, Kalinin, Sergei V., Ziatdinov, Maxim

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 399 KB

2020

15

Ab initio electron-defect interactions using Wannier functions

Lu, I-Te, Park, Jinsoo, Zhou, Jin-Jian, Bernardi, Marco

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.06 MB

2020

16

An automated predictor for identifying transition states in solids

Yin, Ketao, Gao, Pengyue, Shao, Xuecheng, Gao, Bo, Liu, Hanyu, Lv, Jian, Tse, John S., Wang, Yanchao, Ma, Yanming

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 2.59 MB

english, 2020

17

Magnetic and superconducting phase diagrams and transition temperatures predicted using text mining and machine learning

Court, Callum J., Cole, Jacqueline M.

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.30 MB

english, 2020

18

Multiscale computational understanding and growth of 2D materials: a review

Momeni, Kasra, Ji, Yanzhou, Wang, Yuanxi, Paul, Shiddartha, Neshani, Sara, Yilmaz, Dundar E., Shin, Yun Kyung, Zhang, Difan, Jiang, Jin-Wu, Park, Harold S., Sinnott, Susan, van Duin, Adri, Crespi, Vin

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 4.24 MB

english, 2020

19

Highly selective phonon diffusive scattering in superionic layered AgCrSe2

Wang, Chen, Chen, Yue

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.99 MB

english, 2020

20

Stabilizing mechanism of single-atom catalysts on a defective carbon surface

Wu, Lianping, Hu, Shuling, Yu, Wenshan, Shen, Shengping, Li, Teng

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 3.03 MB

english, 2020

21

High-performance phosphorene electromechanical actuators

Wu, Bozhao, Deng, Hui-Xiong, Jia, Xiangzheng, Shui, Langquan, Gao, Enlai, Liu, Ze

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 1.33 MB

english, 2020

22

Predicting densities and elastic moduli of SiO2-based glasses by machine learning

Hu, Yong-Jie, Zhao, Ge, Zhang, Mingfei, Bin, Bin, Del Rose, Tyler, Zhao, Qian, Zu, Qun, Chen, Yang, Sun, Xuekun, de Jong, Maarten, Qi, Liang

Journal:

npj Computational Materials

Year:

2020

Language:

english

File:

PDF, 3.54 MB

english, 2020

23

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Vandermause, Jonathan, Torrisi, Steven B., Batzner, Simon, Xie, Yu, Sun, Lixin, Kolpak, Alexie M., Kozinsky, Boris

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.14 MB

2020

24

Imaging mechanism for hyperspectral scanning probe microscopy via Gaussian process modelling

Ziatdinov, Maxim, Kim, Dohyung, Neumayer, Sabine, Vasudevan, Rama K., Collins, Liam, Jesse, Stephen, Ahmadi, Mahshid, Kalinin, Sergei V.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.02 MB

2020

25

Author Correction: Topological electronic states in HfRuP family superconductors

Qian, Yuting, Nie, Simin, Yi, Changjiang, Kong, Lingyuan, Fang, Chen, Qian, Tian, Ding, Hong, Shi, Youguo, Wang, Zhijun, Weng, Hongming, Fang, Zhong

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 421 KB

2020

26

Ambipolar device simulation based on the drift-diffusion model in ion-gated transition metal dichalcogenide transistors

Ueda, Akiko, Zhang, Yijin, Sano, Nobuyuki, Imamura, Hiroshi, Iwasa, Yoshihiro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.05 MB

2020

27

PRISMS-PF: A general framework for phase-field modeling with a matrix-free finite element method

DeWitt, Stephen, Rudraraju, Shiva, Montiel, David, Andrews, W. Beck, Thornton, Katsuyo

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.29 MB

2020

28

Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation

Wang, Xue-Peng, Li, Xian-Bin, Chen, Nian-Ke, Bang, Junhyeok, Nelson, Ryky, Ertural, Christina, Dronskowski, Richard, Sun, Hong-Bo, Zhang, Shengbai

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.97 MB

2020

29

Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

Xu, Qiunan, Zhang, Yang, Koepernik, Klaus, Shi, Wujun, van den Brink, Jeroen, Felser, Claudia, Sun, Yan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.64 MB

2020

30

WannierâKoopmans method calculations for transition metal oxide band gaps

Weng, Mouyi, Pan, Feng, Wang, Lin-Wang

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.51 MB

2020

31

Molecular recognition and specificity of biomolecules to titanium dioxide from molecular dynamics simulations

Sampath, Janani, Kullman, Andrew, Gebhart, Rachel, Drobny, Gary, Pfaendtner, Jim

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.17 MB

2020

32

High-throughput discovery of high Curie point two-dimensional ferromagnetic materials

Kabiraj, Arnab, Kumar, Mayank, Mahapatra, Santanu

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.92 MB

2020

33

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

Saidi, Wissam A., Shadid, Waseem, Castelli, Ivano E.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.77 MB

2020

34

Discovery of high-entropy ceramics via machine learning

Kaufmann, Kevin, Maryanovsky, Daniel, Mellor, William M., Zhu, Chaoyi, Rosengarten, Alexander S., Harrington, Tyler J., Oses, Corey, Toher, Cormac, Curtarolo, Stefano, Vecchio, Kenneth S.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.52 MB

2020

35

Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

IvÃ¡dy, Viktor, Barcza, Gergely, Thiering, GergÅ, Li, Song, Hamdi, Hanen, Chou, Jyh-Pin, Legeza, Ãrs, Gali, Adam

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 997 KB

2020

36

Accelerated design and characterization of non-uniform cellular materials via a machine-learning based framework

Ma, Chunping, Zhang, Zhiwei, Luce, Benjamin, Pusateri, Simon, Xie, Binglin, Rafiei, Mohammad H., Hu, Nan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.40 MB

2020

37

Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides

Mannodi-Kanakkithodi, Arun, Toriyama, Michael Y., Sen, Fatih G., Davis, Michael J., Klie, Robert F., Chan, Maria K. Y.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.61 MB

2020

38

Completing density functional theory by machine learning hidden messages from molecules

Nagai, Ryo, Akashi, Ryosuke, Sugino, Osamu

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.09 MB

2020

39

Domain wall-localized phonons in BiFeO3: spectrum and selection rules

Chen, Peng, Ponet, Louis, Lai, Keji, Cingolani, Roberto, Artyukhin, Sergey

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.06 MB

2020

40

Negative Poissonâs ratio in two-dimensional honeycomb structures

Qin, Guangzhao, Qin, Zhenzhen

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.80 MB

2020

41

Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions

Wang, Hongwei, Tang, Fujie, Dhuvad, Pratikkumar H., Wu, Xifan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 5.97 MB

2020

42

Computational search for magnetic and non-magnetic 2D topological materials using unified spinâorbit spillage screening

Choudhary, Kamal, Garrity, Kevin F., Jiang, Jie, Pachter, Ruth, Tavazza, Francesca

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.29 MB

2020

43

Vulnerable window of yield strength for swelling-driven fracture of phase-transforming battery materials

Mesgarnejad, Ataollah, Karma, Alain

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.58 MB

2020

44

Coevolutionary search for optimal materials in the space of all possible compounds

Allahyari, Zahed, Oganov, Artem R.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.86 MB

2020

45

Machine-learning informed prediction of high-entropy solid solution formation: Beyond the Hume-Rothery rules

Pei, Zongrui, Yin, Junqi, Hawk, Jeffrey A., Alman, David E., Gao, Michael C.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.68 MB

2020

46

Anion charge and lattice volume dependent lithium ion migration in compounds with fcc anion sublattices

Xu, Zhenming, Chen, Xin, Chen, Ronghan, Li, Xin, Zhu, Hong

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.20 MB

2020

47

Anomalous Hall effect, magneto-optical properties, and nonlinear optical properties of twisted graphene systems

Liu, Jianpeng, Dai, Xi

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.91 MB

2020

48

Enabling materials informatics for 29Si solid-state NMR of crystalline materials

Sun, He, Dwaraknath, Shyam, Ling, Handong, Qu, Xiaohui, Huck, Patrick, Persson, Kristin A., Hayes, Sophia E.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.13 MB

2020

49

Frequency-dependent dielectric constant prediction of polymers using machine learning

Chen, Lihua, Kim, Chiho, Batra, Rohit, Lightstone, Jordan P., Wu, Chao, Li, Zongze, Deshmukh, Ajinkya A., Wang, Yifei, Tran, Huan D., Vashishta, Priya, Sotzing, Gregory A., Cao, Yang, Ramprasad, Rampi

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.53 MB

2020

50

Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

Tygesen, Alexander Sougaard, Chang, Jin Hyun, Vegge, Tejs, GarcÃa-Lastra, Juan Maria

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.63 MB

2020

51

High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses

Choudhary, Kamal, Garrity, Kevin F., Sharma, Vinit, Biacchi, Adam J., Hight Walker, Angela R., Tavazza, Francesca

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 4.88 MB

2020

52

Tunable chemical complexity to control atomic diffusion in alloys

Osetsky, Yuri, Barashev, Alexander V., BÃ©land, Laurent K., Yao, Zhongwen, Ferasat, Keyvan, Zhang, Yanwen

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.41 MB

2020

53

Automated crystal structure analysis based on blackbox optimisation

Ozaki, Yoshihiko, Suzuki, Yuta, Hawai, Takafumi, Saito, Kotaro, Onishi, Masaki, Ono, Kanta

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.38 MB

2020

54

Coexistence of nontrivial topological properties and strong ferromagnetic fluctuations in quasi-one-dimensional A2Cr3As3

Xu, Chenchao, Wu, Ninghua, Zhi, Guo-Xiang, Lei, Bing-Hua, Duan, Xu, Ning, Fanlong, Cao, Chao, Chen, Qijin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.35 MB

2020

55

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

Ching, Wai-Yim, San, Saro, Brechtl, Jamieson, Sakidja, Ridwan, Zhang, Miqin, Liaw, Peter K.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.66 MB

2020

56

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

Kou, Zhennan, Hashemi, Arsalan, Puska, Martti J., Krasheninnikov, Arkady V., Komsa, Hannu-Pekka

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.26 MB

2020

57

Strain-induced resonances in the dynamical quadratic magnetoelectric response of multiferroics

Sayedaghaee, S. Omid, Paillard, Charles, Prosandeev, Sergey, Xu, Bin, Bellaiche, Laurent

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.23 MB

2020

58

Anion order in oxysulfide perovskites: origins and implications

Pilania, Ghanshyam, Ghosh, Ayana, Hartman, Steven T., Mishra, Rohan, Stanek, Christopher R., Uberuaga, Blas P.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.81 MB

2020

59

Pores for thought: generative adversarial networks for stochastic reconstruction of 3D multi-phase electrode microstructures with periodic boundaries

Gayon-Lombardo, Andrea, Mosser, Lukas, Brandon, Nigel P., Cooper, Samuel J.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.98 MB

2020

60

Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis

Deshpande, Siddharth, Maxson, Tristan, Greeley, Jeffrey

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.60 MB

2020

61

Number mismatch between cations and anions as an indicator for low lattice thermal conductivity in chalcogenides

Deng, Tingting, Wei, Tian-Ran, Huang, Hui, Song, Qingfeng, Zhao, Kunpeng, Qiu, Pengfei, Yang, Jiong, Chen, Lidong, Shi, Xun

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.32 MB

2020

62

Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy

Li, Xiang-Guo, Chen, Chi, Zheng, Hui, Zuo, Yunxing, Ong, Shyue Ping

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.31 MB

2020

63

Field-free spinâorbit torque perpendicular magnetization switching in ultrathin nanostructures

Dai, Minyi, Hu, Jia-Mian

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.39 MB

2020

64

Toward nanoscale molecular mass spectrometry imaging via physically constrained machine learning on co-registered multimodal data

Borodinov, Nikolay, Lorenz, Matthias, King, Steven T., Ievlev, Anton V., Ovchinnikova, Olga S.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.49 MB

2020

65

Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds

Noky, Jonathan, Zhang, Yang, Gooth, Johannes, Felser, Claudia, Sun, Yan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.74 MB

2020

66

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

Natarajan, Anirudh Raju, Van der Ven, Anton

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.44 MB

2020

67

Learning excited states from ground states by using an artificial neural network

Kiyohara, Shin, Tsubaki, Masashi, Mizoguchi, Teruyasu

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.49 MB

2020

68

Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films

MenÃ©ndez, CÃ©sar, Chu, Dewei, Cazorla, Claudio

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.19 MB

2020

69

Generative adversarial networks (GAN) based efficient sampling of chemical composition space for inverse design of inorganic materials

Dan, Yabo, Zhao, Yong, Li, Xiang, Li, Shaobo, Hu, Ming, Hu, Jianjun

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.62 MB

2020

70

Three-terminal Weyl complex with double surface arcs in a cubic lattice

Huang, Zhenqiao, Chen, Zhongjia, Zheng, Baobing, Xu, Hu

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.50 MB

2020

71

Magnetic-gateable valley exciton emission

BraganÃ§a, Helena, Zeng, Hao, Dias, Alexandre Cavalheiro, Correa, Jorge Huamani, Qu, Fanyao

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.51 MB

2020

72

Ultra-flat twisted superlattices in 2D heterostructures

SzendrÅ, MÃ¡rton, SÃ¼le, PÃ©ter, Dobrik, Gergely, TapasztÃ³, Levente

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.87 MB

2020

73

Quantum simulations of materials on near-term quantum computers

Ma, He, Govoni, Marco, Galli, Giulia

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.30 MB

2020

74

Author Correction: Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

Ren, Zekun, Oviedo, Felipe, Thway, Maung, Tian, Siyu I. P., Wang, Yue, Xue, Hansong, Perea, Jose Dario, Layurova, Mariya, Heumueller, Thomas, Birgersson, Erik, Aberle, Armin G., Brabec, Christoph J.,

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 451 KB

2020

75

The microscopic origin of DMI in magnetic bilayers and prediction of giant DMI in new bilayers

Jadaun, Priyamvada, Register, Leonard F., Banerjee, Sanjay K.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.01 MB

2020

76

Symmetry-enforced Weyl phonons

Liu, Qing-Bo, Qian, Yuting, Fu, Hua-Hua, Wang, Zhijun

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.40 MB

2020

77

Extracting local nucleation fields in permanent magnets using machine learning

Gusenbauer, Markus, Oezelt, Harald, Fischbacher, Johann, Kovacs, Alexander, Zhao, Panpan, Woodcock, Thomas George, Schrefl, Thomas

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.07 MB

2020

78

Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide B2O crystal with a high stability

Yan, Luo, Liu, Peng-Fei, Li, Hengtao, Tang, Yong, He, Junjie, Huang, Xingyong, Wang, Bao-Tian, Zhou, Liujiang

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.11 MB

2020

79

In silico modelling of cancer nanomedicine, across scales and transport barriers

Stillman, Namid R., Kovacevic, Marina, Balaz, Igor, Hauert, Sabine

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.73 MB

2020

80

Automated high-throughput Wannierisation

Vitale, Valerio, Pizzi, Giovanni, Marrazzo, Antimo, Yates, Jonathan R., Marzari, Nicola, Mostofi, Arash A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 5.36 MB

2020

81

Publisher Correction: Ambipolar device simulation based on the drift-diffusion model in ion-gated transition metal dichalcogenide transistors

Ueda, Akiko, Zhang, Yijin, Sano, Nobuyuki, Imamura, Hiroshi, Iwasa, Yoshihiro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 394 KB

2020

82

Neural network learns physical rules for copolymer translocation through amphiphilic barriers

Werner, Marco, Guo, Yachong, Baulin, Vladimir A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.52 MB

2020

83

Role of atomic-scale thermal fluctuations in the coercivity

Toga, Yuta, Miyashita, Seiji, Sakuma, Akimasa, Miyake, Takashi

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.06 MB

2020

84

The glassy solid as a statistical ensemble of crystalline microstates

Jones, Eric B., StevanoviÄ, Vladan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.26 MB

2020

85

Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system

Pan, Jie, Cordell, Jacob J., Tucker, Garritt J., Zakutayev, Andriy, Tamboli, Adele C., Lany, Stephan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.12 MB

2020

86

Inverse-designed spinodoid metamaterials

Kumar, Siddhant, Tan, Stephanie, Zheng, Li, Kochmann, Dennis M.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.56 MB

2020

87

Author Correction: Vulnerable window of yield strength for swelling-driven fracture of phase-transforming battery materials

Mesgarnejad, Ataollah, Karma, Alain

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 340 KB

2020

88

Author Correction: Manifold learning of four-dimensional scanning transmission electron microscopy

Li, Xin, Dyck, Ondrej E., Oxley, Mark P., Lupini, Andrew R., McInnes, Leland, Healy, John, Jesse, Stephen, Kalinin, Sergei V.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 372 KB

2020

89

Enhancing power factor of SnSe sheet with grain boundary by doping germanium or silicon

Sun, Jie, Yu, Jiabing, Guo, Yaguang, Wang, Qian

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.86 MB

2020

90

Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell

Kim, Junu, Kim, Kwang S., Myung, Chang Woo

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 4.90 MB

2020

91

Cluster-formula-embedded machine learning for design of multicomponent Î²-Ti alloys with low Youngâs modulus

Yang, Fei, Li, Zhen, Wang, Qing, Jiang, Beibei, Yan, Biaojie, Zhang, Pengcheng, Xu, Wei, Dong, Chuang, Liaw, Peter K.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.62 MB

2020

92

An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery

Sorkun, Murat Cihan, Astruc, SÃ©verin, Koelman, J. M. Vianney A., Er, SÃ¼leyman

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.17 MB

2020

93

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Borlido, Pedro, Schmidt, Jonathan, Huran, Ahmad W., Tran, Fabien, Marques, Miguel A. L., Botti, Silvana

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.86 MB

2020

94

Understanding important features of deep learning models for segmentation of high-resolution transmission electron microscopy images

Horwath, James P., Zakharov, Dmitri N., MÃ©gret, RÃ©mi, Stach, Eric A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.43 MB

2020

95

Ab initio modeling of the energy landscape for screw dislocations in body-centered cubic high-entropy alloys

Yin, Sheng, Ding, Jun, Asta, Mark, Ritchie, Robert O.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.81 MB

2020

96

An improved symmetry-based approach to reciprocal space path selection in band structure calculations

Munro, Jason M., Latimer, Katherine, Horton, Matthew K., Dwaraknath, Shyam, Persson, Kristin A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.11 MB

2020

97

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

Sivaraman, Ganesh, Krishnamoorthy, Anand Narayanan, Baur, Matthias, Holm, Christian, Stan, Marius, CsÃ¡nyi, GÃ¡bor, Benmore, Chris, VÃ¡zquez-Mayagoitia, Ãlvaro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.44 MB

2020

98

Tunable spin textures in polar antiferromagnetic hybrid organicâinorganic perovskites by electric and magnetic fields

Lou, Feng, Gu, Teng, Ji, Junyi, Feng, Junsheng, Xiang, Hongjun, Stroppa, Alessandro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.98 MB

2020

99

Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI

Li, Xin, Sheng, Ye, Wu, Lihua, Hu, Shunbo, Yang, Jiong, Singh, David J., Yang, Jihui, Zhang, Wenqing

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.41 MB

2020

100

Uncertainty-quantified parametrically homogenized constitutive models (UQ-PHCMs) for dual-phase Î±/Î² titanium alloys

Kotha, Shravan, Ozturk, Deniz, Ghosh, Somnath

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.60 MB

2020

101

Quantifying defects in thin films using machine vision

Taherimakhsousi, Nina, MacLeod, Benjamin P., Parlane, Fraser G. L., Morrissey, Thomas D., Booker, Edward P., Dettelbach, Kevan E., Berlinguette, Curtis P.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.36 MB

2020

102

Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports

Liu, Chun-Yen, Zhang, Shijia, Martinez, Daniel, Li, Meng, Senftle, Thomas P.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 4.81 MB

2020

103

Machine learning for accelerating the discovery of high-performance donor/acceptor pairs in non-fullerene organic solar cells

Wu, Yao, Guo, Jie, Sun, Rui, Min, Jie

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.01 MB

2020

104

Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships

Torrisi, Steven B., Carbone, Matthew R., Rohr, Brian A., Montoya, Joseph H., Ha, Yang, Yano, Junko, Suram, Santosh K., Hung, Linda

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.15 MB

2020

105

Raman spectra of fine-grained materials from first principles

Popov, Maxim N., Spitaler, JÃ¼rgen, Veerapandiyan, Vignaswaran K., Bousquet, Eric, Hlinka, Jiri, Deluca, Marco

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.53 MB

2020

106

The electrode tortuosity factor: why the conventional tortuosity factor is not well suited for quantifying transport in porous Li-ion battery electrodes and what to use instead

Nguyen, Tuan-Tu, DemortiÃ¨re, Arnaud, Fleutot, Benoit, Delobel, Bruno, Delacourt, Charles, Cooper, Samuel J.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.22 MB

2020

107

Intersectional nanotwinned diamond-the hardest polycrystalline diamond by design

Xiao, Jianwei, Wen, Bin, Xu, Bo, Zhang, Xiangyi, Wang, Yanbin, Tian, Yongjun

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.40 MB

2020

108

Statistics of the NiCoCr medium-entropy alloy: Novel aspects of an old puzzle

Pei, Zongrui, Li, Rui, Gao, Michael C., Stocks, G. Malcolm

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.45 MB

2020

109

A critical examination of compound stability predictions from machine-learned formation energies

Bartel, Christopher J., Trewartha, Amalie, Wang, Qi, Dunn, Alexander, Jain, Anubhav, Ceder, Gerbrand

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.36 MB

2020

110

Design rules for strong electro-optic materials

Hamze, Ali K., Reynaud, Marc, Geler-Kremer, Jacqueline, Demkov, Alexander A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.22 MB

2020

111

Author Correction: Possible ground states and parallel magnetic-field-driven phase transitions of collinear antiferromagnets

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 349 KB

2020

112

Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration

Bu, Saiyu, Yao, Nan, Hunter, Michelle A., Searles, Debra J., Yuan, Qinghong

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.69 MB

2020

113

Author Correction: Coevolutionary search for optimal materials in the space of all possible compounds

Allahyari, Zahed, Oganov, Artem R.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 395 KB

2020

114

Concepts of the half-valley-metal and quantum anomalous valley Hall effect

Hu, He, Tong, Wen-Yi, Shen, Yu-Hao, Wan, Xiangang, Duan, Chun-Gang

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.87 MB

2020

115

Machine-learned metrics for predicting the likelihood of success in materials discovery

Kim, Yoolhee, Kim, Edward, Antono, Erin, Meredig, Bryce, Ling, Julia

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.41 MB

2020

116

Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3

Ghorbani, Elaheh, Barragan-Yani, Daniel, Albe, Karsten

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.80 MB

2020

117

Flash sintering incubation kinetics

Vikrant, K.S.N., Wang, Han, Jana, Aniruddha, Wang, Haiyan, GarcÃa, R. Edwin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.76 MB

2020

118

Uncertainty quantification in molecular simulations with dropout neural network potentials

Wen, Mingjian, Tadmor, Ellad B.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.66 MB

2020

119

Data augmentation in microscopic images for material data mining

Ma, Boyuan, Wei, Xiaoyan, Liu, Chuni, Ban, Xiaojuan, Huang, Haiyou, Wang, Hao, Xue, Weihua, Wu, Stephen, Gao, Mingfei, Shen, Qing, Mukeshimana, Michele, Abuassba, Adnan Omer, Shen, Haokai, Su, Yanjing

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.93 MB

2020

120

Time-resolved photoemission of infinitely periodic atomic arrangements: correlation-dressed excited states of solids

Kim, Youngjae, Lee, JaeDong

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.59 MB

2020

121

Author Correction: Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides

Mannodi-Kanakkithodi, Arun, Toriyama, Michael Y., Sen, Fatih G., Davis, Michael J., Klie, Robert F., Chan, Maria K. Y.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.92 MB

2020

122

Framework for atomic-level characterisation of quantum computer arrays by machine learning

Usman, Muhammad, Wong, Yi Zheng, Hill, Charles D., Hollenberg, Lloyd C. L.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.08 MB

2020

123

Inverse design of metasurfaces with non-local interactions

Cai, Haogang, Srinivasan, Srilok, Czaplewski, David A., Martinson, Alex B. F., Gosztola, David J., Stan, Liliana, Loeffler, Troy, Sankaranarayanan, Subramanian K. R. S., LÃ³pez, Daniel

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.55 MB

2020

124

A picture of pseudogap phase related to charge fluxes

Chen, Xi, Dong, Jiahao, Li, Xin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.87 MB

2020

125

Fifth-degree elastic energy for predictive continuum stressâstrain relations and elastic instabilities under large strain and complex loading in silicon

Chen, Hao, Zarkevich, Nikolai A., Levitas, Valery I., Johnson, Duane D., Zhang, Xiancheng

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.64 MB

2020

126

Tensor factorization for elucidating mechanisms of piezoresponse relaxation via dynamic Piezoresponse Force Spectroscopy

Kelley, Kyle P., Li, Linglong, Ren, Yao, Ehara, Yoshitaka, Funakubo, Hiroshi, Somnath, Suhas, Jesse, Stephen, Cao, Ye, Kannan, Ramakrishnan, Vasudevan, Rama K., Kalinin, Sergei V.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.12 MB

2020

127

Combined subsampling and analytical integration for efficient large-scale GW calculations for 2D systems

Xia, Weiyi, Gao, Weiwei, Lopez-Candales, Gabriel, Wu, Yabei, Ren, Wei, Zhang, Wenqing, Zhang, Peihong

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.51 MB

2020

128

Identifying candidate hosts for quantum defects via data mining

Ferrenti, Austin M., de Leon, Nathalie P., Thompson, Jeff D., Cava, Robert J.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.13 MB

2020

129

Electrosorption at metal surfaces from first principles

HÃ¶rmann, Nicolas G., Marzari, Nicola, Reuter, Karsten

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.09 MB

2020

130

Causal analysis of competing atomistic mechanisms in ferroelectric materials from high-resolution scanning transmission electron microscopy data

Ziatdinov, Maxim, Nelson, Christopher T., Zhang, Xiaohang, Vasudevan, Rama K., Eliseev, Eugene, Morozovska, Anna N., Takeuchi, Ichiro, Kalinin, Sergei V.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.20 MB

2020

131

Efficient construction of linear models in materials modeling and applications to force constant expansions

Fransson, Erik, Eriksson, Fredrik, Erhart, Paul

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.90 MB

2020

132

Author Correction: Tensor factorization for elucidating mechanisms of piezoresponse relaxation via dynamic Piezoresponse Force Spectroscopy

Kelley, Kyle P., Li, Linglong, Ren, Yao, Ehara, Yoshitaka, Funakubo, Hiroshi, Somnath, Suhas, Jesse, Stephen, Cao, Ye, Kannan, Ramakrishnan, Vasudevan, Rama K., Kalinin, Sergei V.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 396 KB

2020

133

The optical tweezer of skyrmions

Wang, Xi-Guang, Chotorlishvili, Levan, Dugaev, Vitalii K., Ernst, Arthur, Maznichenko, Igor V., Arnold, Nikita, Jia, Chenglong, Berakdar, Jamal, Mertig, Ingrid, BarnaÅ, JoÌzef

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.50 MB

2020

134

Current vortices and magnetic fields driven by moving polar twin boundaries in ferroelastic materials

Lu, Guangming, Li, Suzhi, Ding, Xiangdong, Sun, Jun, Salje, Ekhard K. H.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.69 MB

2020

135

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Su, Ya-Qiong, Zhang, Long, Wang, Yifan, Liu, Jin-Xun, Muravev, Valery, Alexopoulos, Konstantinos, Filot, Ivo A. W., Vlachos, Dionisios G., Hensen, Emiel J. M.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.32 MB

2020

136

Determining dimensionalities and multiplicities of crystal nets

Gao, Hao, Wang, Junjie, Guo, Zhaopeng, Sun, Jian

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.15 MB

2020

137

Extracting bulk defect parameters in silicon wafers using machine learning models

Buratti, Yoann, Le Gia, Quoc Thong, Dick, Josef, Zhu, Yan, Hameiri, Ziv

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.68 MB

2020

138

Strong enhancement of magnetic order from bulk to stretched monolayer FeSe as Hundâs metals

Moon, Chang-Youn

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.12 MB

2020

139

Biquadratic exchange interactions in two-dimensional magnets

Kartsev, Alexey, Augustin, Mathias, Evans, Richard F. L., Novoselov, Kostya S., Santos, Elton J. G.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 4.20 MB

2020

140

Mechanical characterization and induced crystallization in nanocomposites of thermoplastics and carbon nanotubes

Cruz-ChÃº, Eduardo R., Villegas-RodrÃguez, Gonzalo J., JÃ¤ger, Tobias, Valentini, Luca, Pugno, Nicola M., Gkagkas, Konstantinos, GrÃ¤ter, Frauke

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.65 MB

2020

141

High-throughput prediction of the carrier relaxation time via data-driven descriptor

Zhou, Zizhen, Cao, Guohua, Liu, Jianghui, Liu, Huijun

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 939 KB

2020

142

Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions

Pan, Jinbo, Yu, Jiabin, Zhang, Yan-Fang, Du, Shixuan, Janotti, Anderson, Liu, Chao-Xing, Yan, Qimin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.89 MB

2020

143

Auxetic two-dimensional transition metal selenides and halides

Pan, Jinbo, Zhang, Yan-Fang, Zhang, Jingda, Banjade, Huta, Yu, Jie, Yu, Liping, Du, Shixuan, Ruzsinszky, Adrienn, Hu, Zhenpeng, Yan, Qimin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.29 MB

2020

144

High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds

Torelli, Daniele, Moustafa, Hadeel, Jacobsen, Karsten W., Olsen, Thomas

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.46 MB

2020

145

Predicting aqueous stability of solid with computed Pourbaix diagram using SCAN functional

Wang, Zhenbin, Guo, Xingyu, Montoya, Joseph, NÃ¸rskov, Jens K.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.78 MB

2020

146

Topological pruning enables ultra-low Rayleigh scattering in pressure-quenched silica glass

Yang, Yongjian, Homma, Osamu, Urata, Shingo, Ono, Madoka, Mauro, John C.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.72 MB

2020

147

Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

Baktash, Ardeshir, Reid, James C., Roman, Tanglaw, Searles, Debra J.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.20 MB

2020

148

Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Dunn, Alexander, Wang, Qi, Ganose, Alex, Dopp, Daniel, Jain, Anubhav

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.44 MB

2020

149

Frontier orbitals and quasiparticle energy levels in ionic liquids

Kahk, Juhan Matthias, Kuusik, Ivar, Kisand, Vambola, Lovelock, Kevin R. J., Lischner, Johannes

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.99 MB

2020

150

Author Correction: Data augmentation in microscopic images for material data mining

Ma, Boyuan, Wei, Xiaoyan, Liu, Chuni, Ban, Xiaojuan, Huang, Haiyou, Wang, Hao, Xue, Weihua, Wu, Stephen, Gao, Mingfei, Shen, Qing, Mukeshimana, Michele, Abuassba, Adnan Omer, Shen, Haokai, Su, Yanjing

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 448 KB

2020

151

Dynamic disorder phonon scattering mediated by Cu atomic hopping and diffusion in Cu3SbSe3

Wang, Chen, Wu, Yixuan, Pei, Yanzhong, Chen, Yue

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.07 MB

2020

152

A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials

Shen, Jimmy-Xuan, Horton, Matthew, Persson, Kristin A.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.96 MB

2020

153

Compact representations of microstructure images using triplet networks

Larmuseau, Michiel, Sluydts, Michael, Theuwissen, Koenraad, Duprez, Lode, Dhaene, Tom, Cottenier, Stefaan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.25 MB

2020

154

On the mechanistic origins of maximum strength in nanocrystalline metals

Gupta, Ankit, Gruber, Jacob, Rajaram, Satish S., Thompson, Gregory B., McDowell, David L., Tucker, Garritt J.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.83 MB

2020

155

Application of a long short-term memory for deconvoluting conductance contributions at charged ferroelectric domain walls

Holstad, Theodor S., RÃ¦der, Trygve M., Evans, Donald M., SmÃ¥brÃ¥ten, Didirk R., Krohns, Stephan, Schaab, Jakob, Yan, Zewu, Bourret, Edith, van Helvoort, Antonius T. J., Grande, Tor, Selbach, Sverre

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.77 MB

2020

156

Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions

Ning, Jinliang, Zhu, Yanglin, Kidd, Jamin, Guan, Yingdong, Wang, Yu, Mao, Zhiqiang, Sun, Jianwei

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.38 MB

2020

157

Active learning of deep surrogates for PDEs: application to metasurface design

Pestourie, RaphaÃ«l, Mroueh, Youssef, Nguyen, Thanh V., Das, Payel, Johnson, Steven G.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.27 MB

2020

158

Author Correction: Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm

Dunn, Alexander, Wang, Qi, Ganose, Alex, Dopp, Daniel, Jain, Anubhav

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 421 KB

2020

159

Machine learning property prediction for organic photovoltaic devices

Meftahi, Nastaran, Klymenko, Mykhailo, Christofferson, Andrew J., Bach, Udo, Winkler, David A., Russo, Salvy P.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.18 MB

2020

160

Understanding the metal-to-insulator transition in La1âxSrxCoO3âÎ´ and its applications for neuromorphic computing

Zhang, Shenli, Galli, Giulia

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.71 MB

2020

161

Electrochemical drag effect on grain boundary motion in ionic ceramics

Vikrant, K. S. N., Rheinheimer, Wolfgang, GarcÃa, R. Edwin

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 953 KB

2020

162

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Choudhary, Kamal, Garrity, Kevin F., Reid, Andrew C. E., DeCost, Brian, Biacchi, Adam J., Hight Walker, Angela R., Trautt, Zachary, Hattrick-Simpers, Jason, Kusne, A. Gilad, Centrone, Andrea, Davydov,

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.13 MB

2020

163

Bimeron clusters in chiral antiferromagnets

Li, Xiaoguang, Shen, Laichuan, Bai, Yuhao, Wang, Junlin, Zhang, Xichao, Xia, Jing, Ezawa, Motohiko, Tretiakov, Oleg A., Xu, Xiaohong, Mruczkiewicz, Michal, Krawczyk, Maciej, Xu, Yongbing, Evans, Richa

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.59 MB

2020

164

Application of phase-field method in rechargeable batteries

Wang, Qiao, Zhang, Geng, Li, Yajie, Hong, Zijian, Wang, Da, Shi, Siqi

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.55 MB

2020

165

Uncertainty quantification and reduction in metal additive manufacturing

Wang, Zhuo, Jiang, Chen, Liu, Pengwei, Yang, Wenhua, Zhao, Ying, Horstemeyer, Mark F., Chen, Long-Qing, Hu, Zhen, Chen, Lei

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.84 MB

2020

166

First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon

Swift, Michael W., Peelaers, Hartwin, Mu, Sai, Morton, John J. L., Van de Walle, Chris G.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.20 MB

2020

167

StoneâWales defects in hexagonal boron nitride as ultraviolet emitters

Hamdi, Hanen, Thiering, GergÅ, Bodrog, ZoltÃ¡n, IvÃ¡dy, Viktor, Gali, Adam

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.12 MB

2020

168

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Chu, Kevin, Foster, Michael E., Sills, Ryan B., Zhou, Xiaowang, Zhu, Ting, McDowell, David L.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.64 MB

2020

169

Coherent spin transport through helical edge states of topological insulator

Niyazov, R. A., Aristov, D. N., Kachorovskii, V. Yu.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.13 MB

2020

170

Dynamical amplification of electric polarization through nonlinear phononics in 2D SnTe

Shin, Dongbin, Sato, Shunsuke A., HÃ¼bener, Hannes, De Giovannini, Umberto, Park, Noejung, Rubio, Angel

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.54 MB

2020

171

Switchable Rashba anisotropy in layered hybrid organicâinorganic perovskite by hybrid improper ferroelectricity

Wang, Fei, Gao, Heng, de Graaf, Coen, Poblet, Josep M., Campbell, Branton J., Stroppa, Alessandro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.88 MB

2020

172

Active learning for the power factor prediction in diamond-like thermoelectric materials

Sheng, Ye, Wu, Yasong, Yang, Jiong, Lu, Wencong, Villars, Pierre, Zhang, Wenqing

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.54 MB

2020

173

Interpretable machine-learning strategy for soft-magnetic property and thermal stability in Fe-based metallic glasses

Lu, Zhichao, Chen, Xin, Liu, Xiongjun, Lin, Deye, Wu, Yuan, Zhang, Yibo, Wang, Hui, Jiang, Suihe, Li, Hongxiang, Wang, Xianzhen, Lu, Zhaoping

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.93 MB

2020

174

Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

Miglio, Anna, Brousseau-Couture, VÃ©ronique, Godbout, Emile, Antonius, Gabriel, Chan, Yang-Hao, Louie, Steven G., CÃ´tÃ©, Michel, Giantomassi, Matteo, Gonze, Xavier

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.37 MB

2020

175

Suppressing the ferroelectric switching barrier in hybrid improper ferroelectrics

Li, Shutong, Birol, Turan

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 3.12 MB

2020

176

Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation

Ren, Cui-Lan, Yang, Yang, Li, Yong-Gang, Huai, Ping, Zhu, Zhi-Yuan, Li, Ju

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.22 MB

2020

177

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

Yu, Maituo, Yang, Shuyang, Wu, Chunzhi, Marom, Noa

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.00 MB

2020

178

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Mamun, Osman, Winther, Kirsten T., Boes, Jacob R., Bligaard, Thomas

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.81 MB

2020

179

Uncertainty quantification and composition optimization for alloy additive manufacturing through a CALPHAD-based ICME framework

Wang, Xin, Xiong, Wei

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.12 MB

2020

180

Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries

Darvishi Kamachali, Reza, Kwiatkowski da Silva, Alisson, McEniry, Eunan, Ponge, Dirk, Gault, Baptiste, Neugebauer, JÃ¶rg, Raabe, Dierk

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 6.67 MB

2020

181

Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed

Shao, Jian, Zhu, Wenpeng, Zhang, Xiaoyue, Zheng, Yue

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.72 MB

2020

182

Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states

Tanaka, Tomonori, Gohda, Yoshihiro

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 827 KB

2020

183

Strain control of layer-resolved negative capacitance in superlattices

Walter, Raymond, Prosandeev, Sergey, Paillard, Charles, Bellaiche, L.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 745 KB

2020

184

Automated calculation and convergence of defect transport tensors

Swinburne, Thomas D., Perez, Danny

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.06 MB

2020

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