2022

Erhart, Paul ; Klein, Andreas ; Egdell, Russell G. ; Albe, Karsten (2022)
Band structure of indium oxide: Indirect versus direct band gap.
In: Physical Review B, 75 (15)
doi: 10.26083/tuprints-00021099
Artikel, Zweitveröffentlichung, Verlagsversion

Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
First-principles study of the structure and stability of oxygen defects in zinc oxide.
In: Physical Review B, 72 (8)
doi: 10.26083/tuprints-00021170
Artikel, Zweitveröffentlichung, Verlagsversion

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.
In: Physical Review B, 73 (20)
doi: 10.26083/tuprints-00021169
Artikel, Zweitveröffentlichung, Verlagsversion

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.
In: Physical Review B, 88 (4)
doi: 10.26083/tuprints-00021171
Artikel, Zweitveröffentlichung, Verlagsversion

2021

Zuo, Yinan ; Genenko, Yuri A. ; Klein, Andreas ; Stein, Peter ; Xu, Bai-Xiang (2021)
Domain wall stability in ferroelectrics with space charges.
In: Journal of Applied Physics, 115 (8)
doi: 10.26083/tuprints-00019917
Artikel, Zweitveröffentlichung, Verlagsversion

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.
In: Journal of Applied Physics, 108 (5)
doi: 10.26083/tuprints-00019925
Artikel, Zweitveröffentlichung, Verlagsversion

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

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
doi: 10.1016/j.mseb.2014.10.003
Artikel, Bibliographie

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
doi: 10.1016/j.mseb.2014.10.014
Artikel, Bibliographie

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
doi: 10.1016/j.mseb.2014.11.014
Artikel, Bibliographie

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)
doi: 10.1063/1.4891216
Artikel, Bibliographie

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)
doi: 10.1063/1.4891259
Artikel, Bibliographie

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
doi: 10.1016/j.jssc.2014.02.017
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

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)
doi: 10.1063/1.4866359
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.89.054105
Artikel, Bibliographie

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)
doi: 10.1063/1.4860335
Artikel, Bibliographie

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
doi: 10.1016/j.commatsci.2013.07.020
Artikel, Bibliographie

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
doi: 10.1016/j.euromechsol.2013.12.011
Artikel, Bibliographie

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)
doi: 10.1063/1.4824730
Artikel, Bibliographie

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)
doi: 10.1063/1.4819441
Artikel, Bibliographie

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)
doi: 10.1063/1.4818951
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.88.045428
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

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)
doi: 10.1103/PhysRevB.86.134118
Artikel, Bibliographie

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)
doi: 10.1063/1.4739721
Artikel, Bibliographie

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012)
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, 13 (10)
doi: 10.1002/cphc.201200257
Artikel, Bibliographie

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)
doi: 10.1002/adfm.201102841
Artikel, Bibliographie

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)
doi: 10.1088/0022-3727/45/16/165301
Artikel, Bibliographie

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)
doi: 10.1016/j.jssc.2011.05.044
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2011)
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
In: Phys. Rev. B, 84 (045311)
doi: 10.1103/PhysRevB.84.045311
Artikel, Bibliographie

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)
doi: 10.1063/1.3569839
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2011)
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8)
doi: 10.1016/j.susc.2011.01.007
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevLett.106.069602
Artikel, Bibliographie

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)
doi: 10.1117/1.3534762
Artikel, Bibliographie

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)
doi: 10.1063/1.3610381
Artikel, Bibliographie

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: International Journal of Fracture, 166 (1-2)
doi: 10.1007/s10704-010-9520-7
Artikel, Bibliographie

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)
doi: 10.1007/s10704-010-9471-z
Artikel, Bibliographie

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)
doi: 10.1063/1.3467780
Artikel, Bibliographie

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)
doi: 10.1063/1.3452326
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.82.014109
Artikel, Bibliographie

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)
doi: 10.1002/zamm.200900344
Artikel, Bibliographie

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)
doi: 10.1063/1.3380844
Artikel, Bibliographie

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)
doi: 10.1063/1.3437631
Artikel, Bibliographie

Agoston, Peter ; Albe, Karsten (2010)
Ab initio modeling of diffusion in indium oxide.
In: Physical Review B, 81 (19)
doi: 10.1103/PhysRevB.81.195205
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.81.125310
Artikel, Bibliographie

Müller, Ralf ; Xu, Bai-Xiang ; Schrade, David ; Gross, Dietmar (2010)
Modeling of Domain Structure Evolution in Ferroelectric Materials.
In: IUTAM Bookseries, 24
doi: 10.1007/978-90-481-9887-0_9
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.80.224109
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevLett.103.245501
Artikel, Bibliographie

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)
doi: 10.1524/zpch.2009.6082
Artikel, Bibliographie

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

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)
doi: 10.1080/10584580903213225
Artikel, Bibliographie

Goy, Oliver ; Mueller, Ralf ; Gross, Dietmar (2009)
Configurational forces on point defects in ferroelectric materials.
In: Zeitschrift für Angewandte Mathematik und Mechanik, 89 (8)
doi: 10.1002/zamm.200800159
Artikel, Bibliographie

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)
doi: 10.1021/nl901661a
Artikel, Bibliographie

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)
doi: 10.1016/j.snb.2009.03.067
Artikel, Bibliographie

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)
doi: 10.1016/j.commatsci.2008.07.010
Artikel, Bibliographie

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)
doi: 10.1016/j.commatsci.2008.05.017
Artikel, Bibliographie

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)
doi: 10.1039/b900280d
Artikel, Bibliographie

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)
doi: 10.1039/b901200a
Artikel, Bibliographie

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)
doi: 10.1002/pamm.200910071
Artikel, Bibliographie

2008

Müller, Ralf ; Schröder, Jörg ; Lupascu, Doru C. (2008)
Thermodynamic consistent modelling of defects and microstructures in ferroelectrics.
In: GAMM-Mitteilungen, 31 (2)
doi: 10.1002/gamm.200890007
Artikel, Bibliographie

Genenko, Yuri A. (2008)
Space-charge mechanism of aging in ferroelectrics: An analytically solvable two-dimensional model.
In: Physical Review B, 78 (21)
doi: 10.1103/PhysRevB.78.214103
Artikel, Bibliographie

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)
doi: 10.1080/00150190802381563
Artikel, Bibliographie

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)
doi: 10.1063/1.2990051
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

Schrade, David ; Xu, Bai-Xiang ; Müller, Ralf ; Gross, Dietmar (2008)
On Phase Field Modeling of Ferroelectrics: Parameter Identification and Verification.
ASME 2008 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. Ellicott City, Maryland, USA (October 28–30, 2008)
doi: 10.1115/SMASIS2008-411
Konferenzveröffentlichung, Bibliographie

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

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)
doi: 10.1103/PhysRevB.76.149907
Artikel, Bibliographie

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)
doi: 10.1016/j.jmps.2007.03.008
Artikel, Bibliographie

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)
doi: 10.1016/j.cma.2007.05.010
Artikel, Bibliographie

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)
doi: 10.1007/s10704-007-9153-7
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

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
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.75.184107
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

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)
doi: 10.1002/9783527610983.ch16
Artikel, Bibliographie

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)
doi: 10.1039/b612489e
Artikel, Bibliographie

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)
doi: 10.1016/j.mechmat.2006.04.002
Artikel, Bibliographie

Schrade, David ; Müller, Ralf ; Xu, Bai-Xiang ; Gross, Dietmar (2007)
Domain wall pinning by point defects in ferroelectric materials.
Konferenzveröffentlichung, Bibliographie

Schrade, David ; Müller, Ralf ; Xu, Bai-Xiang ; Gross, Dietmar (2007)
Phasenfeldsimulationen in ferroelektrischen Materialien.
In: Beiträge zur Experimentalphysik, Didaktik und computergestützten Physik
Buchkapitel, Bibliographie

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)
doi: 10.1002/pamm.200700263
Artikel, Bibliographie

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
Artikel, Bibliographie

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

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
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

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)
Artikel, Bibliographie

Lupascu, Doru C. ; Genenko, Yuri A. ; Balke, Nina (2006)
Aging in Ferroelectrics.
In: Journal of the American Ceramic Society, 89 (1)
doi: 10.1111/j.1551-2916.2005.00663.x
Artikel, Bibliographie

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)
doi: 10.1016/j.commatsci.2005.02.014
Artikel, Bibliographie

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)
Artikel, Bibliographie

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)
doi: 10.1063/1.2149492
Artikel, Bibliographie

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

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)
doi: 10.1016/j.enganabound.2005.02.006
Artikel, Bibliographie

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)
Artikel, Bibliographie

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)
doi: 10.1103/PhysRevB.71.134109
Artikel, Bibliographie

Gross, Dietmar ; Rangelov, T. ; Dineva, P. (2005)
2DWave Scattering by a Crack in a Piezoelectric Plane Using Traction BIEM.
In: SID, 1 (1)
Artikel, Bibliographie

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)
doi: 10.1063/1.1801679
Artikel, Bibliographie

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
Artikel, Bibliographie

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)
doi: 10.1007/s00419-003-0294-5
Artikel, Bibliographie

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)
doi: 10.1063/1.1636528
Artikel, Bibliographie

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)
Artikel, Bibliographie

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)
doi: 10.1016/S0997-7538(03)00076-7
Artikel, Bibliographie

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)
doi: 10.1088/0953-8984/15/32/324
Artikel, Bibliographie

Kolling, Stefan ; Müller, Ralf ; Gross, Dietmar (2003)
A computational concept for the kinetics of defects in anisotropic materials.
In: Computational Materials Science, 26
doi: 10.1016/S0927-0256(02)00406-8
Artikel, Bibliographie

Kolling, Stefan ; Müller, Ralf ; Gross, Dietmar (2003)
A computational concept for the kinetics of defects in anisotropic materials.
In: Computational Materials Science, 26
Artikel, Bibliographie