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]

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2022):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3. (Verlagsversion)
In: Physical Review B, 88 (4), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021171,
[Artikel]

2021

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Baixiang (2021):
Domain wall stability in ferroelectrics with space charges. (Verlagsversion)
In: Journal of Applied Physics, 115 (8), AIP Publishing, ISSN 0021-8979, e-ISSN 1089-7550,
DOI: 10.26083/tuprints-00019917,
[Artikel]

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

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

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten (2015):
Mechanisms of aging and fatigue in ferroelectrics.
In: Materials Science and Engineering: B, 192, S. 52-82. Elsevier Science Publishing, ISSN 09215107,
[Artikel]

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]

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram (2015):
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
In: Materials Science and Engineering: B, 192, S. 3-15. ISSN 09215107,
[Artikel]

2014

Nikolaenko, Y. M. ; Kuzovlev, Y. E. ; Medvedev, Y. V. ; Mezin, N. I. ; Fasel, C. ; Gurlo, A. ; Schlicker, L. ; Bayer, T. J. M. ; Genenko, Y. A. (2014):
Macro- and microscopic properties of strontium doped indium oxide.
In: Journal of Applied Physics, 116 (4), S. 043704. AIP Publishing LLC, ISSN 0021-8979,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Xu, Bai-Xiang (2014):
Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity.
In: Journal of Applied Physics, 116 (4), S. 044109(1-6). ISSN 0021-8979,
[Artikel]

Gröting, Melanie ; Albe, Karsten (2014):
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 213, S. 138-144. ISSN 00224596,
[Artikel]

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), S. 104102. ISSN 0021-8979,
[Artikel]

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Bai-Xiang (2014):
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 115 (8), S. 084110. ISSN 0021-8979,
[Artikel]

Gröting, Melanie ; Albe, Karsten (2014):
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
In: Physical Review B, 89 (5), S. 054105(1-9). ISSN 1098-0121,
[Artikel]

Zhukov, Sergey ; Kungl, Hans ; Genenko, Yuri A. ; Seggern, Heinz von (2014):
Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects.
In: Journal of Applied Physics, 115 (1), S. 014103(1-13). ISSN 00218979,
[Artikel]

Schmitt, Ljubomira Ana ; Schrade, David ; Kungl, Hans ; Xu, Bai-Xiang ; Mueller, Ralf ; Hoffmann, Michael J. ; Kleebe, Hans-Joachim ; Fuess, Hartmut (2014):
Bimodal domain configuration and wedge formation in tetragonal Pb[Zr1−xTix]O3 ferroelectrics.
In: Computational Materials Science, 81, S. 123-132. Elsevier Science Publishing, ISSN 0927-0256,
DOI: 10.1016/j.commatsci.2013.07.020,
[Artikel]

Xu, Bai-Xiang ; Seggern, Heinz von ; Zhukov, Sergey ; Gross, Dietmar (2014):
An internal-variable-based interface model for the charging process of ferroelectrets.
In: European Journal of Mechanics - A/Solids, 48, S. 97-111. Elsevier Science Publishing, [Artikel]

2013

Zhukov, Sergey ; Genenko, Yuri A. ; Acosta, Matias ; Humburg, Heide ; Jo, Wook ; Rödel, Jürgen ; Seggern, Heinz von (2013):
Polarization dynamics across the morphotropic phase boundary in Ba(Zr0.2Ti0.8)O3-x(Ba0.7Ca0.3)TiO3 ferroelectrics.
In: Applied Physics Letters, 103 (15), S. 152904(1-5). ISSN 00036951,
[Artikel]

Xu, Bai-Xiang ; Seggern, Heinz von ; Zhukov, Sergey ; Gross, Dietmar (2013):
Continuum modeling of charging process and piezoelectricity of ferroelectrets.
In: Journal of Applied Physics, 114 (9), S. 094103(1-12). ISSN 00218979,
[Artikel]

Genenko, Yuri A. ; Wehner, Jens ; Seggern, Heinz von (2013):
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
In: Journal of Applied Physics, 114 (8), S. 084101(1-6). AIP Publishing LLC, ISSN 00218979,
[Artikel]

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten (2013):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
In: Physical Review B, 88 (4), S. 045428. ISSN 1098-0121,
[Artikel]

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), S. 024107(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

2012

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten (2012):
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
In: Physical Review B, 86 (13), S. 134118(1-10). American Physical Society, ISSN 1098-0121,
[Artikel]

Glaum, Julia ; Genenko, Yuri A. ; Kungl, Hans ; Schmitt, Ljubomira A. ; Granzow, Torsten (2012):
De-aging of Fe-doped lead-zirconate-titanate ceramics by electric field cycling: 180°- vs. non-180° domain wall processes.
In: Journal of Applied Physics, 112 (3), S. 034103(1-9). ISSN 00218979,
[Artikel]

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012):
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10), S. 2443-2454. WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, ISSN 14394235,
[Artikel]

Genenko, Yuri A. ; Zhukov, Sergey ; Yampolskii, Sergey V. ; Schütrumpf, Jörg ; Dittmer, Robert ; Jo, Wook ; Kungl, Hans ; Hoffmann, Michael J. ; Seggern, Heinz von (2012):
Universal Polarization Switching Behavior of Disordered Ferroelectrics.
In: Advanced Functional Materials, 22 (11), S. 2058-2066. ISSN 1616301X,
[Artikel]

Schütrumpf, Jörg ; Zhukov, Sergey ; Genenko, Yuri A. ; Seggern, Heinz von (2012):
Polarization switching dynamics by inhomogeneous field mechanism in ferroelectric polymers.
In: Journal of Physics D: Applied Physics, 45 (16), S. 165301. IOP Publishing, ISSN 0022-3727,
[Artikel]

2011

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten (2011):
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
In: Journal of Solid State Chemistry, 184 (8), S. 2041-2046. Elsevier Science Publishing Company, [Artikel]

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]

Yampolskii, Sergey V. ; Genenko, Yuri A. ; Melzer, Christian ; Seggern, Heinz von (2011):
Self-consistent model of unipolar transport in organic semiconductor diodes: Accounting for a realistic density-of-states distribution.
In: Journal of Applied Physics, 109 (7), S. 073722-1. ISSN 00218979,
[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]

Melzer, Christian ; Genenko, Yuri A. ; Yampolskii, Sergey V. ; Stegmaier, Katja ; Ottinger, Oliver M. ; Seggern, Heinz von (2011):
Charge-carrier injection and transport in organic light-emitting diodes: Single-particle versus mean-field approach.
In: Journal of Photonics for Energy, 1 (1), S. 011014-1-011014-9. ISSN 19477988,
[Artikel]

Stegmaier, Katja ; Fleissner, Arne ; Janning, Helga ; Yampolskii, Sergey ; Melzer, Christian ; Seggern, Heinz von (2011):
Influence of electrical fatigue on hole transport in poly(p-phenylenevinylene)-based organic light-emitting diodes.
In: Journal of Applied Physics, 110 (3), S. 034507-1. ISSN 00218979,
[Artikel]

2010

Xu, Bai-Xiang ; Schrade, David ; Gross, Dietmar ; Müller, Ralf (2010):
Fracture simulation of ferroelectrics based on the phase field continuum and a damage variable.
In: Springer, In: International Journal of Fracture, 166 (1-2), S. 163-172. ISSN 03769429, e-ISSN 15732673,
DOI: 10.1007/s10704-010-9520-7,
[Artikel]

Xu, Bai-Xiang ; Schrade, David ; Gross, Dietmar ; Müller, Ralf (2010):
Phase field simulation of domain structures in cracked ferroelectrics.
In: International Journal of Fracture, 165 (2), S. 163-173. ISSN 0376-9429, 1573-2673,
DOI: 10.1007/s10704-010-9471-z,
[Artikel]

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]

Xu, Bai-Xiang ; Schrade, David ; Müller, Ralf ; Gross, Dietmar ; Granzow, Torsten ; Rödel, Jürgen (2010):
Phase field simulation and experimental investigation of the electro-mechanical behavior of ferroelectrics.
In: ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 90 (7-8), S. 623-632. ISSN 1521-4001,
DOI: 10.1002/zamm.200900344,
[Artikel]

Zhukov, Sergey ; Fedosov, Sergey ; Glaum, Julia ; Granzow, Torsten ; Genenko, Yuri A. ; Seggern, Heinz von (2010):
Effect of bipolar electric fatigue on polarization switching in lead-zirconate-titanate ceramics.
In: Journal of Applied Physics, 108 (1), S. 014105-1. ISSN 00218979,
[Artikel]

Zhukov, Sergey ; Genenko, Yuri A. ; Hirsch, Ofer ; Glaum, Julia ; Granzow, Torsten ; Seggern, Heinz von (2010):
Dynamics of polarization reversal in virgin and fatigued ferroelectric ceramics by inhomogeneous field mechanism.
In: Physical Review B, 82 (1), S. 014109-1. ISSN 1098-0121,
[Artikel]

Zhukov, Sergey ; Genenko, Yuri A. ; Seggern, Heinz von (2010):
Experimental and theoretical investigation on polarization reversal in unfatigued lead-zirconate-titanate ceramic.
In: Journal of Applied Physics, 108 (1), S. 014106-1-014106-6. ISSN 00218979,
[Artikel]

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten (2010):
A-site occupancy in the lead-free (Bi1/2Na1/2TiO3)0.94–(BaTiO3)0.06 piezoceramic: Combining first-principles study and TEM.
In: Journal of Applied Physics, 107 (11), S. 114113. American Institute of Physics, ISSN 0021-8979,
DOI: 10.1063/1.3437631,
[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]

Genenko, Yuri A. ; Yampolskii, Sergey V. ; Melzer, Christian ; Stegmaier, Katja ; Seggern, Heinz von (2010):
Charge carrier injection into insulating media: Single-particle versus mean-field approach.
In: Physical Review B, 81 (12), S. 125310-1-125310-15. ISSN 1098-0121,
[Artikel]

Müller, Ralf ; Xu, Bai-Xiang ; Schrade, David ; Gross, Dietmar (2010):
Modeling of Domain Structure Evolution in Ferroelectric Materials.
In: IUTAM Bookseries, 24, S. 89-100. Springer Science & Business Media, ISSN 1875-3507,
[Artikel]

2009

Genenko, Yuri A. ; Glaum, Julia ; Hirsch, O. ; Kungl, Hans ; Hoffmann, Michael J. ; Granzow, Torsten (2009):
Aging of poled ferroelectric ceramics due to relaxation of random depolarization fields by space-charge accumulation near grain boundaries.
In: Physical Review B, 80 (224109), S. 1-9. ISSN 1098-0121,
[Artikel]

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]

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Gröting, Melanie ; Albe, Karsten ; Jaegermann, Wolfram ; Wolf, Walter (2009):
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
In: Zeitschrift für Physikalische Chemie, 223 (10-11), S. 1327-1340. ISSN 0942-9352,
[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]

Genenko, Yuri A. ; Yampolskii, Sergey V. ; Melzer, Christian ; Seggern, Heinz von (2009):
Self-Consistent Phenomenological Theory of Charge Injection at the Conductor/Insulator Interface.
In: Integrated Ferroelectrics, 106 (1), S. 49-60. ISSN 1058-4587,
[Artikel]

Goy, Oliver ; Mueller, Ralf ; Gross, Dietmar (2009):
Configurational forces on point defects in ferroelectric materials.
In: Zeitschrift für Angewandte Mathematik und Mechanik, 89 (8), S. 641-650. ISSN 1521-4001,
DOI: 10.1002/zamm.200800159,
[Artikel]

Schilling, A. ; Byrne, D. ; Catalan, G. ; Webber, Kyle G. ; Genenko, Yuri A. ; Wu, G. S. ; Scott, James F. ; Gregg, J. M. (2009):
Domains in Ferroelectric Nanodots.
In: Nano Letters, 9 (9), S. 3359-3364. ISSN 1530-6984,
[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]

Goy, Oliver ; Müller, Ralf ; Gross, Dietmar (2009):
Modelling of point defects in anisotropic media with an application to ferroelectrics.
In: Computational Materials Science, 45 (3), S. 812-815. ISSN 09270256,
DOI: 10.1016/j.commatsci.2008.05.017,
[Artikel]

Xu, Bai-Xiang ; Schrade, David ; Mueller, Ralf ; Gross, Dietmar (2009):
Micromechanical analysis of ferroelectric structures by a phase field method.
In: Computational Materials Science, 45 (3), S. 832-836. ISSN 09270256,
DOI: 10.1016/j.commatsci.2008.07.010,
[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]

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Ensling, David ; Schmid, Stefan ; Jaegermann, Wolfram ; Thißen, Andreas ; Nikolowski, Kristian ; Ehrenberg, Helmut (2009):
Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation.
In: Physical Chemistry Chemical Physics, 11 (17), S. 3278-3289. ISSN 1463-9076,
[Artikel]

Xu, Bai-Xiang ; Müller, Ralf ; Schrade, David ; Gross, Dietmar (2009):
Simulation of domain structures in cracked ferroelectric materials.
In: PAMM — Proceedings in Applied Mathematics and Mechanics, 9 (1), S. 193-194. ISSN 1617-7061,
DOI: 10.1002/pamm.200910071,
[Artikel]

2008

Genenko, Yuri A. (2008):
Space-charge mechanism of aging in ferroelectrics: An analytically solvable two-dimensional model.
In: Physical Review B, 78 (21), S. 214103-1-214103-7. ISSN 1098-0121,
[Artikel]

Müller, Ralf ; Schröder, Jörg ; Lupascu, Doru C. (2008):
Thermodynamic consistent modelling of defects and microstructures in ferroelectrics.
In: GAMM-Mitteilungen, 31 (2), S. 133-1508. ISSN 09367195,
[Artikel]

Genenko, Yuri A. ; Balke, Nina ; Lupascu, Doru C. (2008):
Migration of Charged Defects in Local Depolarization Fields as a Mechanism of Aging in Ferroelectrics.
In: Ferroelectrics, 370 (1), S. 196-202. ISSN 0015-0193,
[Artikel]

Yampolskii, Sergey V. ; Genenko, Yuri A. ; Melzer, Christian ; Stegmaier, Katja ; Seggern, Heinz von (2008):
Bipolar charge-carrier injection in semiconductor/insulator/conductor heterostructures: Self-consistent consideration.
In: Journal of Applied Physics, 104 (7), S. 073719-1-073719-13. ISSN 00218979,
[Artikel]

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), S. 044315-1-044315-8. ISSN 00218979,
[Artikel]

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), S. 095504-1. American Physical Society, ISSN 0031-9007,
[Artikel]

Schrade, David ; Xu, Bai-Xiang ; Müller, Ralf ; Gross, Dietmar (2008):
On Phase Field Modeling of Ferroelectrics: Parameter Identification and Verification.
1, In: Proceedings of the ASME Conference on Smart Materials, Adaptive Structures and Intelligent Systems, S. 299-306,
ASME 2008 Conference on Smart Materials, Adaptive Structures and Intelligent Systems, Ellicott City, Maryland, USA, October 28–30, 2008, [Konferenzveröffentlichung]

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]

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

Genenko, Yuri A. ; Lupascu, Doru C. (2007):
Erratum: Drift of charged defects in local fields as aging mechanism in ferroelectrics [Phys. Rev. B 75, 184107 (2007)].
In: Physical Review B, 76 (14), S. 149907-1-149907-1. ISSN 1098-0121,
[Artikel]

Mehling, V. ; Tsakmakis, C. ; Gross, D. (2007):
Phenomenological model for the macroscopical material behavior of ferroelectric ceramics.
In: Journal of the Mechanics and Physics of Solids, 55 (10), S. 2106-2141. ISSN 00225096,
[Artikel]

Müller, Ralf ; Gross, Dietmar ; Schrade, David ; Xu, Bai-Xiang (2007):
Phase field simulation of domain structures in ferroelectric materials within the context of inhomogeneity evolution.
In: International Journal of Fracture, 147 (1-4), S. 173-180. ISSN 0376-9429, 1573-2673,
DOI: 10.1007/s10704-007-9153-7,
[Artikel]

Schrade, David ; Müller, Ralf ; Xu, Bai-Xiang ; Gross, Dietmar (2007):
Domain evolution in ferroelectric materials: a continuum phase field model and finite element implementation.
In: Computer Methods in Applied Mechanics and Engineering, 196 (41-44), S. 4365-4374. ISSN 00457825,
DOI: 10.1016/j.cma.2007.05.010,
[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]

Neumann, Frederik ; Genenko, Yuri A. ; Melzer, Christian ; Yampolskii, Sergey V. ; Seggern, Heinz von (2007):
Self consistent analytical solution of a problem of charge-carrier injection at a conductor/ insulator interface.
In: Physical Review B, 75, S. 184107 (1-10). [Artikel]

Genenko, Yuri A. ; Lupascu, Doru C. (2007):
Drift of charged defects in local fields as aging mechanism in ferroelectrics.
In: Physical Review B, 75 (18), S. 184107-1. ISSN 1098-0121,
[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]

Laubach, Stefan ; Schmidt, Peter C. ; Thißen, Andreas ; Fernandez-Madrigal, Francisco Javier ; Wu, Qi-Hui ; Jaegermann, Wolfram ; Klemm, Matthias ; Horn, Siegfried (2007):
Theoretical and experimental determination of the electronic structure of V2O5, reduced V2O5-x and sodium intercalated NaV2O5.
In: Physical Chemistry Chemical Physics, 9 (20), S. 2564-2576. ISSN 1463-9076,
[Artikel]

Schrade, David ; Müller, Ralf ; Gross, Dietmar ; Utschig, Thomas ; Shur, Vladimir Y. ; Lupascu, Doru C. (2007):
Interaction of domain walls with defects in ferroelectric materials.
In: Mechanics of materials, 39 (2), S. 161-174. ISSN 0167-6636,
DOI: 10.1016/j.mechmat.2006.04.002,
[Artikel]

Schrade, David ; Müller, Ralf ; Xu, Bai-Xiang ; Gross, Dietmar (2007):
Domain wall pinning by point defects in ferroelectric materials.
In: Smart Structures/Nondestructive Evaluation for Health Monitoring + Diagnostics <San Diego, USA,2007> ; Proceedings of SPIE (2007), vol. 6526, [Konferenzveröffentlichung]

Schrade, David ; Müller, Ralf ; Xu, Bai-Xiang ; Gross, Dietmar (2007):
Phasenfeldsimulationen in ferroelektrischen Materialien.
In: Beiträge zur Experimentalphysik, Didaktik und computergestützten Physik / herausgegeben von Stefan Kolling. - Berlin : Logos, 2007. - 404 S. ISBN: 978-3-8325-1530-0, Berlin, Logos, [Buchkapitel]

Schrade, David ; Xu, Bai-Xiang ; Müller, Ralf ; Gross, Dietmar (2007):
Phase field simulations on the interaction of ferroelectric domains with point defects.
In: PAMM — Proceedings in Applied Mathematics and Mechanics, 7 (1), S. 4040015-4040016. ISSN 1617-7061,
DOI: 10.1002/pamm.200700263,
[Artikel]

2006

Neumann, Frederik ; Genenko, Yuri A. ; Melzer, Christian ; Seggern, Heinz von (2006):
Self-consistent theory of unipolar charge-carrier injection in metal/insulator/metal systems.
In: Journal of Applied Physics, 100, S. 084511 (1-8). ISSN 0021-8979,
[Artikel]

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]

Mehling, Volkmar ; Tsakmakis, Charalampos ; Gross, Dietmar (2006):
Thermodynamical modeling of ferroelectric polycrystalline material behavior.
In: Proceedings of the 2006 IASME/WSEAS International Conference on Continuum Mechanics, Chalkida, Greece, ISSN 1109-2769,
[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]

Lupascu, Doru C. ; Genenko, Yuri A. ; Balke, Nina (2006):
Aging in Ferroelectrics.
In: Journal of the American Ceramic Society, 89 (1), S. 224-229. ISSN 0002-7820,
[Artikel]

Mueller, Ralf ; Gross, Dietmar ; Lupascu, Doru C. (2006):
Driving forces on domain walls in ferroelectric materials and interaction with defects.
In: Computational Materials Science, 35 (1), S. 42-52. ISSN 09270256,
DOI: 10.1016/j.commatsci.2005.02.014,
[Artikel]

Neumann, Frederik ; Genenko, Yuri A. ; Seggern, Heinz von (2006):
The Einstein relation in systems with trap-controlled transport.
In: Journal of Applied Physics, 99 (1), S. 013704-1-013704-4. [Artikel]

Goy, Oliver ; Müller, Ralf ; Gross, Dietmar (2006):
Interaction of point defects in piezoelectric materials : numerical simulations in the context of electric fatigue.
In: Journal of theoretical and applied mechanics, 44 (4), S. 819-836. [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]

Dineva, P. ; Rangelov, T. ; Gross, Dietmar (2005):
BIEM for 2D steady-state problems in cracked anisotropic materials.
In: Engineering Analysis with Boundary Elements, 29 (7), S. 689-698. ISSN 09557997,
[Artikel]

Neumann, Frederik ; Genenko, Yuri A. ; Schmechel, Roland ; Seggern, Heinz von (2005):
The role of diffusion on SCLC transport in double injection devices.
In: Synthetic metals, 150 (3), S. 291-296. Elsevier Science Publishing, [Artikel]

Meštrić, Hrvoje ; Eichel, Rüdiger-A. ; Koss, T. ; Dinse, Klaus-Peter ; Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Schönau, Kristin A. ; Knapp, Michael ; Ehrenberg, Helmut (2005):
Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations.
In: Physical Review B, 71 (13), S. 134109-1-134109-10. [Artikel]

Gross, Dietmar ; Rangelov, T. ; Dineva, P. (2005):
2DWave Scattering by a Crack in a Piezoelectric Plane Using Traction BIEM.
In: SID, 1 (1), S. 35-47. Tech science Press, ISSN 1551-3750,
[Artikel]

2004

Verdier, Cyril ; Lupascu, Doru C. ; Seggern, Heinz von ; Rödel, Jürgen (2004):
Effect of thermal annealing on switching dynamics of fatigued bulk lead zirconate titanate.
In: Applied Physics Letters, 85 (15), S. 3211-3213. ISSN 00036951,
[Artikel]

Arkhipov, V. I. ; Emelianova, E. V. ; Schmechel, Roland ; Seggern, Heinz von (2004):
Thermally stimulated luminescence versus thermally stimulated current in organic solids.
In: Journal of non-crystalline solids, 338/340, S. 626-629. Elsevier, ISSN 0022-3093, e-ISSN 1873-4812,
[Artikel]

Schröder, Jörg ; Gross, Dietmar (2004):
Invariant formulation of the electromechanical enthalpy function of transversely isotropic piezoelectric materials.
In: Archive of Applied Mechanics (Ingenieur Archiv), 73 (8), S. 533-552. ISSN 0939-1533,
[Artikel]

Lupascu, Doru C. ; Vedesov, Sergej ; Verdier, Cyril ; Rödel, Jürgen ; Seggern, Heinz von (2004):
Stretched exponential relaxation in perovskite ferroelectrics after cyclic loading.
In: Journal of Applied Physics, 95 (3), S. 1386-1390. ISSN 00218979,
[Artikel]

2003

Arkhipov, V. I. ; Seggern, Heinz von ; Emelianova, E. V. (2003):
Charge injection versus space-charge-limited current in organic light-emitting diodes.
In: Applied physics letters, 83 (24), S. 5074-5076. [Artikel]

Gross, Dietmar ; Kolling, Stefan ; Müller, Ralf ; Schmidt, Ingo (2003):
Configurational forces and their application in solid mechanics.
In: European Journal of mechanics A : Solids, 22 (5), S. 669-692. ISSN 0997-7538,
DOI: 10.1016/S0997-7538(03)00076-7,
[Artikel]

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]

Kolling, Stefan ; Müller, Ralf ; Gross, Dietmar (2003):
A computational concept for the kinetics of defects in anisotropic materials.
In: Computational Materials Science, 26, S. 87-94. Elsevier Science B. V., ISSN 09270256,
DOI: 10.1016/S0927-0256(02)00406-8,
[Artikel]

Kolling, Stefan ; Müller, Ralf ; Gross, Dietmar (2003):
A computational concept for the kinetics of defects in anisotropic materials.
In: Computational Materials Science, 26, S. 87-94. Elsevier Science B. V., ISSN 0927-0526,
[Artikel]