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Einträge mit Organisationseinheit "DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien"

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Anzahl der Einträge auf dieser Ebene: 19.

D

Diehm, P. Manuel ; Ágoston, Péter ; Albe, Karsten :
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200257]
In: ChemPhysChem, 13 (10) pp. 2443-2454. ISSN 14394235
[Artikel], (2012)
Note:

SFB 595 C1

E

Erhart, Paul ; Albe, Karsten :
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029]
In: Computational Materials Science, 103 pp. 224-230. ISSN 09270256
[Artikel], (2015)

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten :
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107]
In: Physical Review B, 88 (2) 024107(1-10). ISSN 1098-0121
[Artikel], (2013)
Note:

SFB 595 C1

Erhart, Paul ; Albe, Karsten :
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1063/1.2956327]
In: Journal of Applied Physics, 104 (4) 044315-1-044315-8. ISSN 00218979
[Artikel], (2008)
Note:

SFB 595 C1

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. :
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504]
In: Physical Review Letters, 100 (9) 095504-1. ISSN 0031-9007
[Artikel], (2008)
Note:

SFB 595 Cooperation A2, B1, C2

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten :
Association of oxygen vacancies with impurity metal ions in lead titanate.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116]
In: Physical review / B, 76 (17) 174116-1-174116-12.
[Artikel], (2007)
Note:

SFB 595 Cooperation B1, C1, C2

Erhart, Paul ; Albe, Karsten :
Thermodynamics of mono- and di-vacancies in barium titanate.
[Online-Edition: http://dx.doi.org/10.1063/1.2801011]
In: Journal of Applied Physics, 102 (8) 084111-1. ISSN 00218979
[Artikel], (2007)
Note:

SFB 595 C1

G

Genenko, Yuri A. ; Glaum, Julia ; Hoffmann, Michael J. ; Albe, Karsten :
Mechanisms of aging and fatigue in ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.003]
In: Materials Science and Engineering: B, 192 pp. 52-82. ISSN 09215107
[Artikel], (2015)
Note:

SFB 595 Cooperation C1, C5, D1, T2

Gröting, Melanie ; Albe, Karsten :
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017]
In: Journal of Solid State Chemistry, 213 pp. 138-144. ISSN 00224596
[Artikel], (2014)
Note:

SFB 595 C1

Gröting, Melanie ; Albe, Karsten :
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105]
In: Physical Review B, 89 (5) 054105(1-9). ISSN 1098-0121
[Artikel], (2014)
Note:

SFB 595 C1

Gröting, Melanie ; Kornev, Igor ; Dkhil, Brahim ; Albe, Karsten :
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.86.134118]
In: Physical Review B, 86 (13) 134118(1-10). ISSN 1098-0121
[Artikel], (2012)
Note:

SFB 595 C1

Gröting, Melanie ; Hayn, Silke ; Albe, Karsten :
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022459611...]
In: Journal of Solid State Chemistry, 184 (8) pp. 2041-2046.
[Artikel], (2011)
Note:

SFB 595 C1

H

Hausbrand, René ; Cherkashinin, Gennady ; Ehrenberg, Helmut ; Gröting, Melanie ; Albe, Karsten ; Hess, Christian ; Jaegermann, Wolfram :
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.11.014]
In: Materials Science and Engineering: B, 192 pp. 3-15. ISSN 09215107
[Artikel], (2015)
Note:

SFB 595 Cooperation A3, B4, B8, C1

K

Kling, Jens ; Hayn, Silke ; Schmitt, Ljubomira A. ; Gröting, Melanie ; Kleebe, Hans-Joachim ; Albe, Karsten :
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.
[Online-Edition: http://dx.doi.org/10.1063/1.3437631]
In: Journal of Applied Physics, 107 (11) p. 114113. ISSN 0021-8979
[Artikel], (2010)
Note:

SFB 595 Cooperation B3, C1

L

Li, Shunyi ; Morasch, Jan ; Klein, Andreas ; Chirila, Christina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Gröting, Melanie ; Albe, Karsten :
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428]
In: Physical Review B, 88 (4) 045428. ISSN 1098-0121
[Artikel], (2013)
Note:

SFB 595 Cooperation B7, C1

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Gröting, Melanie ; Albe, Karsten ; Jaegermann, Wolfram ; Wolf, Walter :
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).
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082]
In: Zeitschrift für Physikalische Chemie, 223 (10-11) pp. 1327-1340. ISSN 0942-9352
[Artikel], (2009)
Note:

SFB 595 Cooperation A3, C1

Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Ensling, David ; Schmid, Stefan ; Jaegermann, Wolfram ; Thißen, Andreas ; Nikolowski, Kristian ; Ehrenberg, Helmut :
Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation.
[Online-Edition: http://dx.doi.org/10.1039/b901200a]
In: Physical Chemistry Chemical Physics, 11 (17) pp. 3278-3289. ISSN 1463-9076
[Artikel], (2009)
Note:

SFB 595 Cooperation A3, B4, C1

Laubach, Stefan ; Schmidt, Peter C. ; Thißen, Andreas ; Fernandez-Madrigal, Francisco Javier ; Wu, Qi-Hui ; Jaegermann, Wolfram ; Klemm, Matthias ; Horn, Siegfried :
Theoretical and experimental determination of the electronic structure of V2O5, reduced V2O5-x and sodium intercalated NaV2O5.
[Online-Edition: http://dx.doi.org/10.1039/b612489e]
In: Physical Chemistry Chemical Physics, 9 (20) pp. 2564-2576. ISSN 1463-9076
[Artikel], (2007)
Note:

SFB 595 Cooperation A3, C1

M

Meštrić, Hrvoje ; Eichel, Rüdiger-A. ; Koss, T. ; Dinse, Klaus-Peter ; Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Schönau, Kristin A. ; Knapp, Michael ; Ehrenberg, Helmut :
Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.71.134109]
In: Physical Review B, 71 (13) 134109-1-134109-10.
[Artikel], (2005)
Note:

SFB 595 Cooperation B1, B3, B4, C1

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