C. Freysoldt

发表

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Y. Ikeda, A. Shapeev, P. Srinivasan, 2019, npj Computational Materials.

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Matthias Scheffler, Patrick Rinke, Christoph Freysoldt, 2005, cond-mat/0502404.

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

D. Raabe, B. Gault, C. Freysoldt, 2017, IEEE Journal of Photovoltaics.

Cover Picture: Discovery of Elusive K 4 O 6 , a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019)

C. Felser, M. Jansen, M. Schmidt, 2019, Angewandte Chemie International Edition.

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

C. Freysoldt, J. Neugebauer, C. G. Van de Walle, 2009, Physical review letters.

First-principles calculations for point defects in solids

G. Kresse, A. Janotti, C. Walle, 2014 .

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

C. Freysoldt, 2017 .

Imaging individual solute atoms at crystalline imperfections in metals

A. N. Ladines, R. Drautz, D. Raabe, 2019, New Journal of Physics.

Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism

C. Freysoldt, J. Neugebauer, Xie Zhang, 2020 .

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

B. Gault, L. Sharma, C. Freysoldt, 2021, Solar Energy Materials and Solar Cells.

Influence of coligands on the EPR hyperfine coupling constants of the Cu(I)-NO system: A theoretical study

C. Freysoldt, A. Pöppl, J. Reinhold, 2004 .

Status and Direction of Atom Probe Analysis of Frozen Liquids

B. Gault, C. Freysoldt, G. Schmitz, 2021, Microscopy and Microanalysis.

Cd and impurity redistribution at the p-n junction of CIGS based solar cells resolved by atom-probe tomography

D. Raabe, C. Freysoldt, R. Wuerz, 2015, 2015 IEEE 42nd Photovoltaic Specialist Conference (PVSC).

Direct minimization technique for metals in density-functional theory

C. Freysoldt, J. Neugebauer, S. Boeck, 2009 .

Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells

M. Albrecht, Zhizhong Chen, C. Freysoldt, 2018 .

Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H

B. Rech, K. Lips, C. Freysoldt, 2011 .

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

M. Scheffler, P. Rinke, C. Freysoldt, 2005, cond-mat/0502404.

Electronic structure of metastable bcc Cu-Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations.

C. Freysoldt, G. Dehm, C. Liebscher, 2017, Ultramicroscopy.

Atom probe tomography

J. Cairney, B. Gault, S. K. Makineni, 2013, Nature Reviews Methods Primers.

Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field

B. Gault, C. Freysoldt, Shyam Katnagallu, 2022, 2209.06533.

Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion

U. Gerstmann, C. Freysoldt, J. Neugebauer, 2012 .

Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters

David Alan Drabold, F. Inam, M. Zeman, 2013, Physical Review B.

Dielectric anisotropy in the GW space-time method

M. Scheffler, P. Rinke, C. Freysoldt, 2006, Comput. Phys. Commun..

Accurate computation of chemical contrast in field ion microscopy

C. Freysoldt, Shyam Katnagallu, J. Neugebauer, 2022, 2212.10910.

Discovery of Elusive K 4 O 6 , a Compound Stabilized by Configurational Entropy of Polarons

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

A method for selection of antibiotic producing strains of Penicillium chrysogenum on solid media by means of microcup cultivation and image analyzing of inhibition zones

C. Freysoldt, P. Muehlig, I. Groth, 1986 .

Predicting the Electrochemical Synthesis of 2D Materials from First Principles

R. Hennig, S. Sinnott, C. Freysoldt, 2019, The Journal of Physical Chemistry C.

Negatively charged ions on Mg(0001) surfaces: appearance and origin of attractive adsorbate-adsorbate interactions.

C. Freysoldt, J. Neugebauer, Su-Ting Cheng, 2014, Physical review letters.

Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods

B. Gault, F. De Geuser, C. Freysoldt, 2021, Microscopy and Microanalysis.

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

Fritz Körmann, Blazej Grabowski, Jörg Neugebauer, 2017 .

Revealing atomic-scale vacancy-solute interaction in nickel

D. Raabe, B. Gault, S. Neumeier, 2021, 2103.01639.

Advances in Density-Functional Calculations for Materials Modeling

A. Tkatchenko, S. Lebègue, T. Björkman, 2019, Annual Review of Materials Research.

The object-oriented DFT program library S/PHI/nX

A. Dick, Sixten Boeck, Jörg Neugebauer, 2011, Comput. Phys. Commun..

Ab initio Description of Bond Breaking in Large Electric Fields.

C. Freysoldt, J. Neugebauer, M. Ashton, 2020, Physical review letters.

Impact of metastable defect structures on carrier recombination in solar cells

A. Walsh, C. Freysoldt, D. Scanlon, 2022, Faraday discussions.

An ab initio study of CO adsorption on ceria(1 1 0)

K. Hermansson, C. Freysoldt, Carsten Müller, 2005 .

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

M. Scheffler, P. Rinke, C. Freysoldt, 2007, Physical review letters.

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

C. Freysoldt, J. Neugebauer, 2018 .

Ordering phenomena and formation of nanostructures in InxGa1−xN layers coherently grown on GaN(0001)

C. Freysoldt, J. Neugebauer, Sangheon Lee, 2014 .

Charged vacancy defects in monolayer phosphorene

R. Hennig, C. Freysoldt, A. M. Tan, 2021, Physical Review Materials.

Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections

R. Hennig, C. Freysoldt, A. M. Tan, 2020, Physical Review Materials.

Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach.

C. Freysoldt, J. Neugebauer, M. Todorova, 2020, Physical review letters.

Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors

C. Freysoldt, Siyuan Zhang, C. Liebscher, 2021, Microscopy and Microanalysis.

Electrostatic interactions between charged defects in supercells

Jörg Neugebauer, Christoph Freysoldt, Chris G. Van de Walle, 2011 .

Construction and performance of fully numerical optimum atomic basis sets

C. Freysoldt, J. Neugebauer, B. Lange, 2011 .

A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2014 .

A flexible, plane-wave based multiband $${\mathbf{k}\cdot\mathbf{p}}$$ model

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2012 .

A flexible, plane-wave-based formulation of continuum elasticity and multiband k·p models

E. O’Reilly, C. Freysoldt, J. Neugebauer, 2011, 2011 Numerical Simulation of Optoelectronic Devices.

A ﬂexible, plane-wave based multiband k · p model

E. O’Reilly, C. Freysoldt, S. Schulz, 2012 .

Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach

M. Scheffler, P. Rinke, C. Freysoldt, 2008, 0801.1714.

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

Oliver Marquardt, Sixten Boeck, Jörg Neugebauer, 2010, Comput. Phys. Commun..

[Use of automated image analysis for screening the efficiency of turimycin-producing Streptomyces strains].

C. Freysoldt, P. Muehlig, C. Kühne, 1981, Zeitschrift fur allgemeine Mikrobiologie.

First-Principles Study of Intrinsic Defects in Ammonia Borane

Lixian Sun, C. Freysoldt, Jianchuang Wang, 2017 .

Native and hydrogen-containing point defects in Mg3N2: A density functional theory study

C. Freysoldt, J. Neugebauer, B. Lange, 2010 .

Chemical Trend of Nonradiative Recombination in Cu(In,Ga)

C. Freysoldt, S. Wei, J. Neugebauer, 2023, Physical Review Applied.

First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2

R. Hennig, C. Freysoldt, A. M. Tan, 2020 .

Introducing field evaporation energy loss spectroscopy

B. Gault, C. Freysoldt, L. Stephenson, 2023, Communications Physics.

The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries

C. Freysoldt, J. Neugebauer, G. Pfanner, 2012 .

Electron and chemical reservoir corrections for point-defect formation energies

A. Janotti, C. Walle, C. Freysoldt, 2016 .

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

C. Freysoldt, F. Oba, Y. Kumagai, 2019, Physical Review B.

Atom probe tomography

J. Cairney, B. Gault, S. K. Makineni, 2021, Nature Reviews Methods Primers.

A Machine Learning Framework for Quantifying Chemical Segregation and Microstructural Features in Atom Probe Tomography Data.

L. Molina‐Luna, B. Berkels, B. Gault, 2023, Microscopy and Microanalysis.

Discovery of Elusive K4 O6 , a Compound Stabilized by Configurational Entropy of Polarons.

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

Discovery of Elusive K4 O6 , a Compound Stabilized by Configurational Entropy of Polarons.

C. Felser, M. Jansen, M. Schmidt, 2018, Angewandte Chemie.

Accurate computation of chemical contrast in field ion microscopy

C. Freysoldt, Shyam Katnagallu, J. Neugebauer, 2022, Physical review B.

Evaporation Dynamics of Boron Dopants in Silicon

W. Vandervorst, C. Freysoldt, J. Scheerder, 2021, Microscopy and Microanalysis.

Generalized dipole correction for charged surfaces in the repeated-slab approach

C. Freysoldt, J. Neugebauer, M. Ashton, 2020 .

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

M. Scheffler, P. Rinke, C. Freysoldt, 2009, Physical review letters.

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

B. Grabowski, F. Körmann, C. Freysoldt, 2017 .

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

C. Freysoldt, Shyam Katnagallu, Se-Ho Kim, 2024, New Journal of Physics.