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Adjaoud, Omar ; Albe, Karsten (2021):
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses. (Publisher's Version)
In: Frontiers in Materials, 7, Frontiers, e-ISSN 2296-8016,
DOI: 10.26083/tuprints-00019291,
[Article]

Adjaoud, Omar ; Albe, Karsten (2021):
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response. (Publisher's Version)
In: Frontiers in Materials, 8, Frontiers, e-ISSN 2296-8016,
DOI: 10.26083/tuprints-00019353,
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Agoston, Peter (2011):
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Albe, Karsten ; Klein, Andreas (2022):
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂. (Publisher's Version)
In: Physical Review B, 66 (7), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021098,
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B

Barragan-Yani, Daniel Antonio (2018):
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Brink, Tobias (2017):
Heterogeneities in Metallic Glasses: Atomistic Computer Simulations on the Structure and Mechanical Properties of Copper–Zirconium Alloys and Composites.
Darmstadt, Technische Universität Darmstadt,
[Ph.D. Thesis]

E

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2022):
A machine-learned interatomic potential for silica and its relation to empirical models. (Publisher's Version)
In: npj Computational Materials, 8, Springer, e-ISSN 2057-3960,
DOI: 10.26083/tuprints-00021424,
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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. (Publisher's Version)
In: Physical Review B, 73 (20), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021169,
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Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022):
First-principles study of the structure and stability of oxygen defects in zinc oxide. (Publisher's Version)
In: Physical Review B, 72 (8), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021170,
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Erhart, Paul ; Klein, Andreas ; Egdell, Russell G. ; Albe, Karsten (2022):
Band structure of indium oxide: Indirect versus direct band gap. (Publisher's Version)
In: Physical Review B, 75 (15), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021099,
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G

Gröting, Melanie (2013):
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

H

Hayn, Silke (2013):
First-principles calculations on the structural and thermodynamic stability of (Na1/2Bi1/2,Ba)TiO3 and Pb(Zr,Ti)O3.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

J

Javaid, Farhan (2017):
Indentation Size Effect: Analysis of Underlying Mechanisms in (001) oriented Strontium Titanate Single Crystal via Chemical Etching and EBSD.
Darmstadt, E-Publishing-Service der TU Darmstadt, Technische Universität, ISBN 0495150152,
[Ph.D. Thesis]

K

Kalcher, Constanze (2019):
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Kalcher, Constanze ; Adjaoud, Omar ; Albe, Karsten (2021):
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations. (Publisher's Version)
In: Frontiers in Materials, 7, Frontiers, ISSN 2296-8016,
DOI: 10.26083/tuprints-00018634,
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Khachaturyan, Ruben (2019):
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Klomp, Arne Jan (2022):
Atomistic Computer Simulations of Dislocations in Strontium Titanate Single Crystals. (Publisher's Version)
Darmstadt, Technische Universität Darmstadt,
DOI: 10.26083/tuprints-00022467,
[Ph.D. Thesis]

Koch, Leonie (2021):
First-principles study of the defect chemistry and conductivity in sodium bismuth titanate. (Publisher's Version)
Darmstadt, Technische Universität,
DOI: 10.26083/tuprints-00019898,
[Ph.D. Thesis]

L

Lenchuk, Olena (2017):
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

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. (Publisher's Version)
In: Physical Review B, 88 (4), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021171,
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M

Meyer, Kai-Christian (2017):
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Mock, Markus (2019):
Diffusion of point defects in oxide-dispersion strengthened steels.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Morozovska, Anna Nickolaevna ; Eliseev, Eugene A. ; Karpinsky, Dmitry V. ; Silibin, Maxim V. ; Vasudevan, Rama ; Kalinin, Sergei V. ; Genenko, Yuri A. (2022):
Mesoscopic theory of defect ordering–disordering transitions in thin oxide films. (Publisher's Version)
In: Scientific Reports, 10, Springer Nature, e-ISSN 2045-2322,
DOI: 10.26083/tuprints-00021109,
[Article]

P

Perera, Delwin (2023):
Computational study of electron transport in nanocrystalline graphene. (Publisher's Version)
Darmstadt, Technische Universität Darmstadt,
DOI: 10.26083/tuprints-00023305,
[Ph.D. Thesis]

Pohl, Johan (2013):
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Pohl, Johan ; Klein, Andreas ; Albe, Karsten (2022):
Role of copper interstitials in CuInSe₂: First-principles calculations. (Publisher's Version)
In: Physical Review B, 84 (12), American Physical Society, ISSN 2469-9950, e-ISSN 2469-9969,
DOI: 10.26083/tuprints-00021179,
[Article]

R

Ritter, Yvonne (2012):
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

S

Schäfer, Jonathan (2013):
Atomistic simulations of plasticity in nanocrystalline alloys.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Sopu, Daniel (2011):
Molecular Dynamics Simulations of Metallic Nanoglasses.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

U

Utt, Daniel Thomas (2022):
Defects in high-entropy alloys studied by atomic scale computer simulations. (Publisher's Version)
Darmstadt, Technische Universität,
DOI: 10.26083/tuprints-00020929,
[Ph.D. Thesis]

V

Vorotiahin, Ivan (2019):
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Y

Yavuz, Murat (2016):
Investigation of Local and Average Structure in Li-ion Battery Electrode Materials by X-ray Diffraction.
Darmstadt, Technische Universität Darmstadt,
[Ph.D. Thesis]

Yuan, Xudong ; Şopu, Daniel ; Song, Kaikai ; Eckert, Jürgen (2022):
Relaxation and Strain-Hardening Relationships in Highly Rejuvenated Metallic Glasses. (Publisher's Version)
In: Materials, 15 (5), MDPI, e-ISSN 1996-1944,
DOI: 10.26083/tuprints-00021024,
[Article]

Z

Zhang, Shan-Ting (2017):
Study of fluorine-doped tin oxide (FTO) thin films for photovoltaics applications.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

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

Á

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. (Publisher's Version)
In: Journal of Applied Physics, 108 (5), AIP Publishing, ISSN 0021-8979, e-ISSN 1089-7550,
DOI: 10.26083/tuprints-00019925,
[Article]