Pub_C2

Sonderforschungsbereich 595

C2: Atomistic computer simulations of defects and their mobility in metal oxides

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Group by: Date | Creator(s) | Item type
Jump to: 2015 | 2011 | 2010 | 2009 | 2007 | 2006 | 2005 | 2003
Number of items at this level: 21.

2015

Gassmann, Andrea ; Yampolskii, Sergey V. ; Klein, Andreas ; Albe, Karsten ; Vilbrandt, Nicole ; Pekkola, Oili ; Genenko, Yuri A. ; Rehahn, Matthias ; von Seggern, Heinz (2015):
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
In: Materials Science and Engineering: B, 192S. 26-51, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.014],
[Article]

2011

Agoston, Peter ; Albe, Karsten (2011):
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311), American Physical Society, S. 1-20, [Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311],
[Article]

Agoston, Peter ; Albe, Karsten (2011):
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8), Elsevier Science Publishing Company, S. 714-722, [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...],
[Article]

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,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.106.069602],
[Article]

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,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1],
[Article]

Agoston, Peter ; Albe, Karsten (2010):
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19), American Physical Society, S. 195205-11, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.81.195205],
[Article]

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,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.103.245501],
[Article]

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,
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/],
[Article]

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), Elsevier Science Publishing Company, S. 665-672, ISSN 09254005,
[Online-Edition: http://dx.doi.org/10.1016/j.snb.2009.03.067],
[Article]

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), Royal Society of Chemistry Publishing, S. 3226-3232, [Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...],
[Article]

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, (17), 76. American Physical Society, S. 174116-1-174116-12, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116],
[Article]

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), IOP Publishing, S. 326220-1-326220-23, [Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/],
[Article]

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), American Physical Society, S. 153205-1, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205],
[Article]

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), Wiley-VCH Verlag GmbH & Co. KGaA, S. 197-206, [Online-Edition: http://dx.doi.org/10.1002/9783527610983.ch16],
[Article]

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), IOP Publishing, S. 6585-6605, ISSN 0953-8984,
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003],
[Article]

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), American Physical Society, S. 205203-1, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.205203],
[Article]

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,
[Online-Edition: http://dx.doi.org/10.1063/1.2206559],
[Article]

Erhart, Paul ; Albe, Karsten (2006):
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11), American Physical Society, S. 115207-1, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207],
[Article]

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), American Institute of Physics, S. 123520-1, ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1],
[Article]

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), American Physical Society, S. 085213-1-085213-7, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213],
[Article]

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), IOP Publishing, S. 5649-5662, [Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/],
[Article]

This list was generated on Fri Aug 7 02:27:16 2020 CEST.