Pub_C1

Sonderforschungsbereich 595

C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien

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Gruppiere nach: Publikationsjahr | Autor(en) | Typ des Eintrags
Springe zu: 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2005
Anzahl der Einträge auf dieser Ebene: 19.

2015

Erhart, Paul ; Albe, Karsten (2015):
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, Elsevier Science Publishing, S. 224-230, 103, ISSN 09270256,
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029],
[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, Elsevier Science Publishing, S. 52-82, 192, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.003],
[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, S. 3-15, 192, ISSN 09215107,
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.11.014],
[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, S. 138-144, 213, ISSN 00224596,
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017],
[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, S. 054105(1-9), 89, (5), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105],
[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, S. 045428, 88, (4), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428],
[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, American Physical Society, S. 024107(1-10), 88, (2), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107],
[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, American Physical Society, S. 134118(1-10), 86, (13), ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.86.134118],
[Artikel]

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten (2012):
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
In: ChemPhysChem, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, S. 2443-2454, 13, (10), ISSN 14394235,
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200257],
[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, Elsevier Science Publishing Company, S. 2041-2046, 184, (8), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022459611...],
[Artikel]

2010

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten (2010):
A-site occupancy in the lead-free (Bi[sub 1/2]Na[sub 1/2]TiO[sub 3])[sub 0.94]–(BaTiO[sub 3])[sub 0.06] piezoceramic: Combining first-principles study and TEM.
In: Journal of Applied Physics, American Institute of Physics, S. 114113, 107, (11), ISSN 0021-8979,
[Online-Edition: http://dx.doi.org/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, S. 1327-1340, 223, (10-11), ISSN 0942-9352,
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082],
[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, S. 3278-3289, 11, (17), ISSN 1463-9076,
[Online-Edition: http://dx.doi.org/10.1039/b901200a],
[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, S. 044315-1-044315-8, 104, (4), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.2956327],
[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, American Physical Society, S. 095504-1, 100, (9), ISSN 0031-9007,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504],
[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, American Physical Society, S. 174116-1-174116-12, 76, (17), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116],
[Artikel]

Erhart, Paul ; Albe, Karsten (2007):
Thermodynamics of mono- and di-vacancies in barium titanate.
In: Journal of Applied Physics, American Institute of Physics, S. 084111-1, 102, (8), ISSN 00218979,
[Online-Edition: http://dx.doi.org/10.1063/1.2801011],
[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, S. 2564-2576, 9, (20), ISSN 1463-9076,
[Online-Edition: http://dx.doi.org/10.1039/b612489e],
[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, S. 134109-1-134109-10, 71, (13), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.71.134109],
[Artikel]

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