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Number of items: 31.

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

Erhart, Paul ; Klein, Andreas ; Åberg, Daniel ; Sadigh, Babak (2022):
Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides. (Publisher's Version)
In: Physical Review B, 90 (3), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021157,
[Article]

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. (Publisher's Version)
In: Physical Review B, 73 (20), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021169,
[Article]

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

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
In: Physical Review Materials, 3 (7), pp. 075401-1. American Physical Society, ISSN 2475-9953,
DOI: 10.1103/PhysRevMaterials.3.075401,
[Article]

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019):
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
In: Journal of Materials Chemistry A, 7 (13), pp. 7745-7751. RSC Publishing, ISSN 2050-7488,
DOI: 10.1039/C9TA01629E,
[Article]

Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul (2017):
Atomicrex—a general purpose tool for the construction of atomic interaction models.
In: Modelling and Simulation in Materials Science and Engineering, 25 (5), pp. 055003 (1-9). ISSN 0965-0393,
[Article]

Erhart, Paul ; Albe, Karsten (2015):
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103, pp. 224-230. Elsevier Science Publishing, ISSN 09270256,
[Article]

Erhart, Paul ; Klein, Andreas ; Åberg, Daniel ; Sadigh, Babak (2014):
Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides.
In: Physical Review B, 90 (3), pp. 035204. APS Publications, ISSN 1098-0121,
[Article]

Li, Shunyi ; Chen, Feng ; Schafranek, Robert ; Bayer, Thorsten J. M. ; Rachut, Karsten ; Fuchs, Anne ; Siol, Sebastian ; Weidner, Mirko ; Hohmann, Mareike ; Pfeifer, Verena ; Morasch, Jan ; Ghinea, Cosmina ; Arveux, Emmanuel ; Günzler, Richard ; Gassmann, Jürgen ; Körber, Christoph ; Gassenbauer, Yvonne ; Säuberlich, Frank ; Rao, Gutlapalli Venkata ; Payan, Sandrine ; Maglione, Mario ; Chirila, Cristina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Böttger, Ulrich ; Schmelzer, Sebastian ; Frunza, Raluca C. ; Uršič, Hana ; Malič, Barbara ; Wu, Wen-Bin ; Erhart, Paul ; Klein, Andreas (2014):
Intrinsic energy band alignment of functional oxides.
In: physica status solidi (RRL) - Rapid Research Letters, 8 (6), pp. 571-576. ISSN 18626254,
[Article]

Genenko, Yuri A. ; Hirsch, Ofer ; Erhart, Paul (2014):
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields.
In: Journal of Applied Physics, 115 (10), p. 104102. ISSN 0021-8979,
[Article]

Tramontina, Diego ; Erhart, Paul ; Germann, Timothy ; Hawreliak, James ; Higginbotham, Andrew ; Park, Nigel ; Ravelo, Ramón ; Stukowski, Alexander ; Suggit, Mathew ; Tang, Yizhe ; Wark, Justin ; Bringa, Eduardo (2014):
Molecular dynamics simulations of shock-induced plasticity in tantalum.
In: High Energy Density Physics, 10, pp. 9-15. Elsevier Science Publishing, ISSN 15741818,
[Article]

Pfeifer, Verena ; Erhart, Paul ; Li, Shunyi ; Rachut, Karsten ; Morasch, Jan ; Brötz, Joachim ; Reckers, Philip ; Mayer, Thomas ; Rühle, Sven ; Zaban, Arie ; Mora Seró, Iván ; Bisquert, Juan ; Jaegermann, Wolfram ; Klein, Andreas (2013):
Energy Band Alignment between Anatase and Rutile TiO2.
In: The Journal of Physical Chemistry Letters, 4 (23), pp. 4182-4187. ACS Publications, ISSN 1948-7185,
[Article]

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten (2013):
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
In: Physical Review B, 88 (2), pp. 024107(1-10). American Physical Society, ISSN 1098-0121,
[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), pp. 455801-1. ISSN 0953-8984,
[Article]

Erhart, Paul ; Albe, Karsten (2008):
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
In: J. Appl. Phys., 104 (4), pp. 044315-044315-9. American Institute of Physics, [Article]

Erhart, Paul ; Albe, Karsten (2008):
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
In: Journal of Applied Physics, 104 (4), pp. 044315-1-044315-8. ISSN 00218979,
[Article]

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. (2008):
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
In: Physical Review Letters, 100 (9), pp. 095504-1. American Physical Society, ISSN 0031-9007,
[Article]

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), pp. 174116-1-174116-12. American Physical Society, [Article]

Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, 102 (8), pp. 084111-1. American Institute of Physics, ISSN 00218979,
[Article]

Mueller, Michael ; Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
In: Phys. Rev. B, 76 (15), [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), pp. 326220-1-326220-23. IOP Publishing, [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), pp. 153205-1. American Physical Society, ISSN 1098-0121,
[Article]

Erhart, Paul (2006):
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Darmstadt, Technische Universität, TU Darmstadt,
[Ph.D. Thesis]

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), pp. 6585-6605. ISSN 09538984, e-ISSN 1361648X,
DOI: 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), pp. 205203-1. American Physical Society, ISSN 1098-0121,
[Article]

Erhart, Paul ; Albe, Karsten (2006):
Diffusion of zinc vacancies and interstitials in zinc oxide.
In: Applied Physics Letters, 88 (20), pp. 201918-1-201918-3. ISSN 00036951,
[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), pp. 115207-1. American Physical Society, ISSN 1098-0121,
[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), pp. 085213-1-085213-7. American Physical Society, ISSN 1098-0121,
[Article]

Davila, L. P. ; Erhart, Paul ; Bringa, E. M. ; Meyers, M. A. ; Lubarda, V. A. ; Schneider, M. S. ; Becker, R. ; Kumar, M. (2005):
Atomistic modeling of shock-induced void collapse in copper.
In: Applied Physics Letters, 86, pp. 161902-1(1-3). [Article]

Bringa, E. M. ; Cazamias, J. U. ; Erhart, Paul ; Stölken, J. ; Tanushev, N. ; Wirth, B. D. ; Rudd, R. E. ; Caturla, M. J. (2004):
Atomistic shock Huoniot simulation of single-crystal copper.
In: Journal of applied physics, 96, p. 3793. [Article]

This list was generated on Sat Jul 2 01:06:28 2022 CEST.