2023

Klein, Andreas ; Albe, Karsten ; Bein, Nicole ; Clemens, Oliver ; Creutz, Kim Alexander ; Erhart, Paul ; Frericks, Markus ; Ghorbani, Elaheh ; Hofmann, Jan Philipp ; Huang, Binxiang ; Kaiser, Bernhard ; Kolb, Ute ; Koruza, Jurij ; Kübel, Christian ; Lohaus, Katharina Natalie Silvana ; Rödel, Jürgen ; Rohrer, Jochen ; Rheinheimer, Wolfgang ; Souza, Roger A. ; Streibel, Verena ; Weidenkaff, Anke ; Widenmeyer, Marc ; Xu, Bai-Xiang ; Zhang, Hongbin (2023)
The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics.
In: Journal of Electroceramics, 51 (3)
doi: 10.1007/s10832-023-00324-y
Artikel, Bibliographie

Huang, Binxiang ; Erhart, Paul ; Yang, Tongqing ; Klein, Andreas (2023)
Electrostatic boundary conditions and (electro)chemical interface stability.
In: Advanced Materials Interfaces, 10 (21)
doi: 10.1002/admi.202300332
Artikel, Bibliographie

2022

Ghorbani, Elaheh ; Villa, Lorenzo ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3.
In: Physical Review Materials, 6 (7)
doi: 10.1103/PhysRevMaterials.6.074410
Artikel, Bibliographie

2019

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)
doi: 10.1103/PhysRevMaterials.3.075401
Artikel, Bibliographie

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)
doi: 10.1039/C9TA01629E
Artikel, Bibliographie

2017

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)
doi: 10.1088/1361-651X/aa6ecf
Artikel, Bibliographie

2015

Erhart, Paul ; Albe, Karsten (2015)
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103
doi: 10.1016/j.commatsci.2015.02.029
Artikel, Bibliographie

2014

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)
doi: 10.1103/PhysRevB.90.035204
Artikel, Bibliographie

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)
doi: 10.1002/pssr.201409034
Artikel, Bibliographie

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)
doi: 10.1063/1.4867984
Artikel, Bibliographie

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
doi: 10.1016/j.hedp.2013.10.007
Artikel, Bibliographie

2013

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)
doi: 10.1021/jz402165b
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.88.024107
Artikel, Bibliographie

2009

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)
doi: 10.1088/0953-8984/21/45/455801
Artikel, Bibliographie

2008

Erhart, Paul ; Albe, Karsten (2008)
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
In: J. Appl. Phys., 104 (4)
doi: 10.1063/1.2956327
Artikel, Bibliographie

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)
doi: 10.1063/1.2956327
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevLett.100.095504
Artikel, Bibliographie

Erhart, Paul (2008)
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

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)
doi: 10.1103/PhysRevB.76.174116
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2007)
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, 102 (8)
doi: 10.1063/1.2801011
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.76.155412
Artikel, Bibliographie

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)
doi: 10.1088/0953-8984/19/32/326220
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.75.153205
Artikel, Bibliographie

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)
doi: 10.1088/0953-8984/18/29/003
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.73.205203
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide.
In: Applied Physics Letters, 88 (20)
doi: 10.1063/1.2206559
Artikel, Bibliographie

Erhart, Paul ; Albe, Karsten (2006)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
In: Physical Review B, 73 (11)
doi: 10.1103/PhysRevB.73.115207
Artikel, Bibliographie

2005

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)
doi: 10.1103/PhysRevB.72.085213
Artikel, Bibliographie

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
Artikel, Bibliographie

2004

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
Artikel, Bibliographie