2022

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]

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]

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

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]

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]

2013

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]

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]

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]

2010

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]

2009

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]

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]

2008

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]

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]

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]

2005

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]