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1

Theoretical study of lithium intercalation in rutile and anatase

Stashans, Arvids, Lunell, Sten, Bergström, Robert, Hagfeldt, Anders, Lindquist, Sten-Eric

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 1.08 MB

english, 1996

2

A theoretical study of La-doping in strontium titanate

Arvids Stashans, Paul Sánchez

Journal:

Materials Letters

Year:

2000

Language:

english

File:

PDF, 68 KB

english, 2000

3

Al-doped ZnO: Electronic, electrical and structural properties

Frank Maldonado, Arvids Stashans

Journal:

Journal of Physics and Chemistry of Solids

Year:

2010

Language:

english

File:

PDF, 306 KB

english, 2010

4

A new insight on the role of Mg in calcite

Arvids Stashans, Gaston Chamba

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 347 KB

english, 2011

5

Calculations of the ground and excited states of F -type centers in corundum crystals

Stashans, A., Kotomin, E., Calais, J.-L.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 287 KB

english, 1994

6

-type) centers in corundum crystals

Kotomin, E. A., Stashans, A., Kantorovich, L. N., Lifshitz, A. I., Popov, A. I., Tale, I. A., Calais, J.-L.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 618 KB

english, 1995

7

Semiempirical calculations on WO3 and MXWO3 crystals (M = H, Li, Na)

Arvids Stashans, Sten Lunell

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 194 KB

english, 1997

8

Periodic INDO calculations of organic adsorbates on a TiO2 surface

Petter Persson, Arvids Stashans, Robert Bergström, Sten Lunell

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 775 KB

english, 1998

9

Computer Modelling of Radiation Damage in Cation Sublattice of Corundum

E. A. Kotomin, A. I. Popov, A. Stashans

Journal:

physica status solidi (b)

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

10

Hole polarons in pure BaTiO3 studied by computer modeling

Arvids Stashans, Henry Pinto

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 229 KB

english, 2000

11

Computational Studies and Comparison of Nb- and La-Doped SrTiO3

P. Sánchez, A. Stashans

Journal:

physica status solidi (b)

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

12

Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3

Arvids Stashans, Gaston Chamba, Henry Pinto

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 562 KB

english, 2008

13

Theoretical study of perfect and defective TiO2 crystals

A. Stashans, S. Lunell, R.W. Grimes

Journal:

Journal of Physics and Chemistry of Solids

Year:

1996

Language:

english

File:

PDF, 825 KB

english, 1996

14

A study of hydrogen doped semiconductors using the INDO method

Arvids Stashans, Michihide Kitamura

Journal:

Solid State Communications

Year:

1996

Language:

english

File:

PDF, 667 KB

english, 1996

15

A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals

Arvids Stashans, Sheyla Serrano, Paúl Medina

Journal:

Physica B: Condensed Matter

Year:

2006

Language:

english

File:

PDF, 251 KB

english, 2006

16

Simulation of iron impurity in BaTiO3 crystals

Arvids Stashans, Darwin Castillo

Journal:

Physica B: Condensed Matter

Year:

2009

Language:

english

File:

PDF, 298 KB

english, 2009

17

Al-bound hole polarons in TiO2

Arvids Stashans, Sthéfano Bermeo

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 185 KB

english, 2009

18

Schottky defects in cubic lattice of SrTiO3

Arvids Stashans, Luis Villamagua

Journal:

Journal of Physics and Chemistry of Solids

Year:

2009

Language:

english

File:

PDF, 621 KB

english, 2009

19

Fundamental and excited states of F-type centres in MgSiO3 perovskite

Arvids Stashans, Lorena Piedra, Tamara Briceño

Journal:

Physica B: Condensed Matter

Year:

2010

Language:

english

File:

PDF, 193 KB

english, 2010

20

Microstructure and optical properties of containing F-centres

Richard Rivera, Sandra González, Arvids Stashans

Journal:

Superlattices and Microstructures

Year:

2010

Language:

english

File:

PDF, 616 KB

english, 2010

21

Oxygen-vacancy defects on BaTiO3 (001) surface: a quantum chemical study

Carlos Duque, Arvids Stashans

Journal:

Physica B: Condensed Matter

Year:

2003

Language:

english

File:

PDF, 320 KB

english, 2003

22

Analysis of radiation-induced hole localisation in titanates

Arvids Stashans, Henry Pinto

Journal:

Radiation Measurements

Year:

2001

Language:

english

File:

PDF, 57 KB

english, 2001

23

Structural properties of PbTiO3 and PbZrxTi1−xO3: A quantum-chemical study

Arvids Stashans, Cesar Zambrano, Alfredo Sanchez, Luis Miguel Procel

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 179 KB

english, 2002

24

Structural and electronic properties of La-doped CaTiO3 crystal

Franklin Erazo, Arvids Stashans

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

25

Mott–Wannier excitons in the tetragonal BaTiO3 lattice

Luis Miguel Prócel, Francisco Tipán, Arvids Stashans

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

26

Structural and electronic properties of PbZrxTi1-xO3 (x = 0.5, 0.375): A quantum chemical study

Cesar Zambrano, Alfredo Sanchez, Luis Miguel Procel, Arvids Stashans

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

27

Ethanol adsorption on SrTiO3 surfaces

Arvids Stashans, Ricardo Viteri, Javier Torres

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 162 KB

english, 2006

28

H-doped PbTiO3: Structure and electronic properties

Arvids Stashans, Richard Rivera

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 240 KB

english, 2007

29

A quantum-chemical study of phosphor impurity in BaTiO3 crystal

Arvids Stashans, Gabriela Vidal

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 120 KB

english, 2008

30

Quantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials

Arvids Stashans, Frank Maldonado

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 245 KB

english, 2009

31

Quantum chemical simulations of hole self-trapping in semi-ionic crystals

L. Kantorovich, A. Stashans, E. Kotomin, P. W. M. Jacobs

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 1.29 MB

english, 1994

32

Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3

Arvids Stashans, Leonardo Eras, Gastón Chamba

Journal:

Physics and Chemistry of Minerals

Year:

2010

Language:

english

File:

PDF, 357 KB

english, 2010

33

A quantum mechanical study of La-doped Pb(Zr,Ti)O3

Arvids Stashans, Frank Maldonado

Journal:

Physica B: Condensed Matter

Year:

2007

Language:

english

File:

PDF, 335 KB

english, 2007

34

Hydrogens in semiconductors

Arvids Stashans, Michihide Kitamura

Journal:

Journal of Physics and Chemistry of Solids

Year:

1997

Language:

english

File:

PDF, 1.12 MB

english, 1997

35

Superconductivity and Jahn-Teller Polarons in Titanates

Arvids Stashans, Henry Pinto, Paul Sánchez

Journal:

Journal of Low Temperature Physics

Year:

2003

File:

PDF, 926 KB

2003

36

Ab initio calculation of chromium oxide containing Ti dopant

Frank Maldonado, Corina Novillo, Arvids Stashans

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 780 KB

english, 2012

37

First-principles investigation of Fe-doped MgSiO3-ilmenite

Arvids Stashans, Krupskaya Rivera, Henry P. Pinto

Journal:

Physica B: Condensed Matter

Year:

2012

Language:

english

File:

PDF, 649 KB

english, 2012

38

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

Frank Maldonado, Richard Rivera, Arvids Stashans

Journal:

Physica B: Condensed Matter

Year:

2012

Language:

english

File:

PDF, 674 KB

english, 2012

39

Ti-doped α-Fe2O3 by quantum-chemical modeling

Richard Rivera, Arvids Stashans

Journal:

Solid State Sciences

Year:

2010

Language:

english

File:

PDF, 334 KB

english, 2010

40

Quantum-chemical studies of free and potassium-bound hole polarons in SrTiO3 cubic lattice

Arvids Stashans

Journal:

Materials Chemistry and Physics

Year:

2001

Language:

english

File:

PDF, 114 KB

english, 2001

41

Semi-empirical simulations of the electron centers in MgO crystal

R.I. Eglitis, M.M. Kuklja, E.A. Kotomin, A. Stashans, A.I. Popov

Journal:

Computational Materials Science

Year:

1996

Language:

english

File:

PDF, 735 KB

english, 1996

42

A quantum-chemical study of polar SrTiO3(1 1 0) surface and oxygen-vacancy defects therein

Arvids Stashans, Sheyla Serrano

Journal:

Surface Science

Year:

2002

Language:

english

File:

PDF, 221 KB

english, 2002

43

Electron transfer effect in BaTiO3 and CaTiO3 due to Nb-doping

Edgar Patiño, Franklin Erazo, Arvids Stashans

Journal:

Materials Letters

Year:

2001

Language:

english

File:

PDF, 39 KB

english, 2001

44

Periodic LUC study of F centers in cubic and tetragonal SrTiO3

Arvids Stashans, Fernando Vargas

Journal:

Materials Letters

Year:

2001

Language:

english

File:

PDF, 72 KB

english, 2001

45

Computational study of Nb-doped SrTiO3

Paul Sánchez, Arvids Stashans

Journal:

Materials Letters

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

46

Structural and optical properties of F-center defects on barium titanate 〈001〉 surface

Carlos Duque, Arvids Stashans

Journal:

Materials Letters

Year:

2003

Language:

english

File:

PDF, 80 KB

english, 2003

47

Structural and electronic properties in cubic and tetragonal BaTiO3 crystal due to La impurity

Edgar Patiño, Arvids Stashans

Journal:

Computational Materials Science

Year:

2001

Language:

english

File:

PDF, 201 KB

english, 2001

48

Quantum-chemical simulations of free and bound hole polarons in corundum crystal

Yu.F. Zhukovskii, E.A. Kotomin, R.M. Nieminen, A. Stashans

Journal:

Computational Materials Science

Year:

1997

Language:

english

File:

PDF, 827 KB

english, 1997

49

Quantum-chemical simulation of Al- and Sc-bound hole polarons in BaTiO3 crystal

Henry Pinto, Arvids Stashans

Journal:

Computational Materials Science

Year:

2000

Language:

english

File:

PDF, 366 KB

english, 2000

50

A novel model for F + to F photoconversion in corundum crystals

Kotomin, E A, Popov, A I, Stashans, A

Journal:

Journal of Physics Condensed Matter

Year:

1994

Language:

english

File:

PDF, 257 KB

english, 1994

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