List of works - Christoph Freysoldt

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

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

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

scholarly article in Physical Review B, vol. 85 no. 19, May 2012

Ab initiostudy of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment

scholarly article in Physical Review B, vol. 83 no. 14, April 2011

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

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

An ab initio study of CO adsorption on ceria(110)

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

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

scholarly article in Physical Review B, vol. 84 no. 24, December 2011

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

Construction and performance of fully numerical optimum atomic basis sets

scholarly article in Physical Review B, vol. 84 no. 8, August 2011

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

scientific article published on 31 July 2009

Dangling bonds in amorphous silicon investigated by multifrequency EPR

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

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

Dielectric anisotropy in the GW space–time method

Difference in linear polarization of biaxially strainedInxGa1−xNalloys on nonpolara-plane andm-plane GaN

scholarly article in Physical Review B, vol. 92 no. 24, December 2015

Direct minimization technique for metals in density functional theory

scholarly article in Physical Review B, vol. 79 no. 24, June 2009

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

article

Electron and chemical reservoir corrections for point-defect formation energies

scholarly article in Physical Review B, vol. 93 no. 16, April 2016

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

scientific article published on 12 July 2016

Electrostatic interactions between charged defects in supercells

First-Principles Study of Intrinsic Defects in Ammonia Borane

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

scholarly article in Physical Review B, vol. 97 no. 20, May 2018

First-principles calculations for point defects in solids

article by Christoph Freysoldt et al published 28 March 2014 in Reviews of Modern Physics

First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer Mo S 2

scientific article published on 5 November 2020

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

scientific article published in Physical Review Letters

Influence of Coligands on the EPR Hyperfine Coupling Constants of the Cu(I)−NO System − A Theoretical Study

Interfacial structure and chemistry of GaN on Ge(111).

scientific article published on 16 December 2013

Native and hydrogen-containing point defects inMg3N2: A density functional theory study

scholarly article in Physical Review B, vol. 81 no. 22, June 2010

Negatively Charged Ions on Mg(0001) Surfaces: Appearance and Origin of Attractive Adsorbate-Adsorbate Interactions

scientific article published in Physical Review Letters

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

article by Christoph Freysoldt published June 2017 in Computational Materials Science

Ordering phenomena and formation of nanostructures inInxGa1−xNlayers coherently grown on GaN(0001)

scholarly article in Physical Review B, vol. 90 no. 24, December 2014

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

Predicting the Electrochemical Synthesis of 2D Materials from First Principles

scholarly article

Quasiparticle band offsets of semiconductor heterojunctions from a generalized marker method

scholarly article in Physical Review B, vol. 84 no. 19, November 2011

Role of biaxial strain and microscopic ordering for structural and electronic properties ofInxGa1−xN

scholarly article in Physical Review B, vol. 92 no. 8, August 2015

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

scholarly article in Physical Review B, vol. 77 no. 23, June 2008

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

scientific article published in 2021

Specification of an extensible and portable file format for electronic structure and crystallographic data

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

scientific article published on 3 June 2020

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

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

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

scientific article published on 21 August 2007

List of works by Christoph Freysoldt