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Advances in Density-Functional Calculations for Materials Modeling

Annual review of materials research, 2019-07, Vol.49 (1), p.1-30

2019

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Electrostatic interactions between charged defects in supercells

Physica Status Solidi (b), 2011-05, Vol.248 (5), p.1067-1076

2011

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Ab initio vibrational free energies including anharmonicity for multicomponent alloys

npj computational materials, 2019-07, Vol.5 (1), p.1-6, Article 80

2019

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Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se2 thin-film solar cell

Solar energy materials and solar cells, 2021-06, Vol.224, p.110989, Article 110989

2021

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Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

New journal of physics, 2024-03, Vol.26 (3), p.33021

2024

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Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films

Physical review letters, 2009-07, Vol.103 (5), p.056803-056803, Article 056803

2009

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Imaging individual solute atoms at crystalline imperfections in metals

New journal of physics, 2019-12, Vol.21 (12), p.123020

2019

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Finite-size corrections for defect-involving vertical transitions in supercell calculations

Physical review. B, 2020-01, Vol.101 (2), p.1, Article 020102

2020

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Cover Picture: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019)

Angewandte Chemie International Edition, 2019-01, Vol.58 (1), p.1-1

2019

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Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

Physical review letters, 2007-08, Vol.99 (8), p.086101-086101, Article 086101

2007

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On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations

Computational materials science, 2017-06, Vol.133, p.71-81

Freysoldt, Christoph

2017

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Electron and chemical reservoir corrections for point-defect formation energies

Physical review. B, 2016-04, Vol.93 (16), Article 165206

2016

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Introducing field evaporation energy loss spectroscopy

Communications physics, 2023-12, Vol.6 (1), p.100-8, Article 100

2023

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Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography

IEEE journal of photovoltaics, 2017-01, Vol.7 (1), p.313-321

2017

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Ab initio Description of Bond Breaking in Large Electric Fields

Physical review letters, 2020-05, Vol.124 (17), p.176801-176801, Article 176801

2020

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First-principles calculations for point defects in solids

Reviews of modern physics, 2014-03, Vol.86 (1), p.253-305

2014

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Fully ab initio finite-size corrections for charged-defect supercell calculations

Physical review letters, 2009-01, Vol.102 (1), p.016402-016402, Article 016402

2009

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Dielectric anisotropy in the GW space–time method

Computer physics communications, 2007, Vol.176 (1), p.1-13

2007

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First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields

Physical review. B, 2018-05, Vol.97 (20), Article 205425

2018

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Are vacancies in field ion microscopy artefacts? A DFT study

Microscopy and microanalysis, 2022-08, Vol.28 (S1), p.754-755

2022

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A Machine Learning based Workflow to Quantify Atom Probe Tomography Data

Microscopy and microanalysis, 2024-07, Vol.30 (Supplement_1)

2024

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Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

New journal of physics, 2024-03, Vol.26 (3)

2024

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Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures

Physical review. B, 2017-04, Vol.95 (16), Article 165126

2017

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Plane-wave implementation of the real-space formalism and continuum elasticity theory

Computer physics communications, 2010-04, Vol.181 (4), p.765-771

2010

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Impact of metastable defect structures on carrier recombination in solar cells

Faraday discussions, 2022-10, Vol.239, p.339-356

2022

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Advances in Density-Functional Calculations for Materials Modeling

Electrostatic interactions between charged defects in supercells

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se2 thin-film solar cell

Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films

Imaging individual solute atoms at crystalline imperfections in metals

Finite-size corrections for defect-involving vertical transitions in supercell calculations

Cover Picture: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019)

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations

Electron and chemical reservoir corrections for point-defect formation energies

Introducing field evaporation energy loss spectroscopy

Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography

Ab initio Description of Bond Breaking in Large Electric Fields

First-principles calculations for point defects in solids

Fully ab initio finite-size corrections for charged-defect supercell calculations

Dielectric anisotropy in the GW space–time method

First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields

Are vacancies in field ion microscopy artefacts? A DFT study

A Machine Learning based Workflow to Quantify Atom Probe Tomography Data

Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations

Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures

Plane-wave implementation of the real-space formalism and continuum elasticity theory

Impact of metastable defect structures on carrier recombination in solar cells

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