2022

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2022):
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects. (Verlagsversion)
In: Physical Review B, 73 (20), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021169,
[Artikel]

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022):
First-principles study of the structure and stability of oxygen defects in zinc oxide. (Verlagsversion)
In: Physical Review B, 72 (8), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021170,
[Artikel]

Erhart, Paul ; Klein, Andreas ; Egdell, Russell G. ; Albe, Karsten (2022):
Band structure of indium oxide: Indirect versus direct band gap. (Verlagsversion)
In: Physical Review B, 75 (15), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021099,
[Artikel]

2021

Ágoston, Péter ; Körber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2021):
Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology. (Verlagsversion)
In: Journal of Applied Physics, 108 (5), AIP Publishing, ISSN 0021-8979, e-ISSN 1089-7550,
DOI: 10.26083/tuprints-00019925,
[Artikel]

2015

Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; Seggern, Heinz von (2015):
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
In: Materials Science and Engineering: B, 192, S. 26-51. ISSN 09215107,
[Artikel]

2011

Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311), S. 1-20. American Physical Society, [Artikel]

Agoston, Peter ; Albe, Karsten (2011):
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8), S. 714-722. Elsevier Science Publishing Company, [Artikel]

Ágoston, Péter ; Albe, Karsten ; Nieminen, Risto M. ; Puska, Martti J. (2011):
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
In: Physical Review Letters, 106 (6), S. 069602(1-1). ISSN 0031-9007,
[Artikel]

2010

Agoston, Peter ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2010):
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, 108 (5), S. 053511. ISSN 00218979,
[Artikel]

Agoston, Peter ; Albe, Karsten (2010):
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19), S. 195205-11. American Physical Society, ISSN 1098-0121,
[Artikel]

2009

Ágoston, Péter ; Albe, Karsten ; Niemann, Risto M. ; Puska, Martti J. (2009):
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, 103 (24), S. 245501(1-4). ISSN 0031-9007,
[Artikel]

Agoston, Peter ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2009):
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
In: Journal of Physics: Condensed Matter, 21 (45), S. 455801-1. ISSN 0953-8984,
[Artikel]

Körber, Christoph ; Ágoston, Péter ; Klein, Andreas (2009):
Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films.
In: Sensors and Actuators B: Chemical, 139 (2), S. 665-672. Elsevier Science Publishing Company, ISSN 09254005,
[Artikel]

Agoston, Peter ; Albe, Karsten (2009):
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
In: Phys. Chem. Chem. Phys., 11 (17), S. 3226-3232. Royal Society of Chemistry Publishing, [Artikel]

2007

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten (2007):
Association of oxygen vacancies with impurity metal ions in lead titanate.
In: Physical review / B, 76 (17), S. 174116-1-174116-12. American Physical Society, [Artikel]

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007):
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
In: J. Phys.: Condens. Mater., 19 (32), S. 326220-1-326220-23. IOP Publishing, [Artikel]

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten (2007):
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, 75 (15), S. 153205-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Albe, Karsten ; Erhart, P. ; Müller, M. (2007):
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
In: ntegral Materials Modeling: Towards Physics-Based Through-Process Models, (16), S. 197-206. Wiley-VCH Verlag GmbH & Co. KGaA, [Artikel]

2006

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten (2006):
Analytic bond-order potential for atomistic simulations of zinc oxide.
In: Journal of Physics: Condensed Matter, 18 (29), S. 6585-6605. ISSN 09538984, e-ISSN 1361648X,
DOI: 10.1088/0953-8984/18/29/003,
[Artikel]

Erhart, Paul ; Albe, Karsten ; Klein, Andreas (2006):
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
In: Physical Review B, 73 (20), S. 205203-1. American Physical Society, ISSN 1098-0121,
[Artikel]

Erhart, Paul ; Albe, Karsten (2006):
Diffusion of zinc vacancies and interstitials in zinc oxide.
In: Applied Physics Letters, 88 (20), S. 201918-1-201918-3. ISSN 00036951,
[Artikel]

Erhart, Paul ; Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11), S. 115207-1. American Physical Society, ISSN 1098-0121,
[Artikel]

2005

Juslin, N. ; Erhart, P. ; Traskelin, P. ; Nord, J. ; Henriksson, K. O. E. ; Nordlund, K. ; Salonen, E. ; Albe, K. (2005):
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
In: J. Appl. Phys., 98 (12), S. 123520-1. American Institute of Physics, ISSN 0021-8979,
[Artikel]

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2005):
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8), S. 085213-1-085213-7. American Physical Society, ISSN 1098-0121,
[Artikel]

2003

Nord, J. ; Albe, K. ; Erhart, P. ; Nordlund, K. (2003):
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
In: J. Phys.: Condens. Matter., 15 (32), S. 5649-5662. IOP Publishing, [Artikel]