Publications of Christoph Freysoldt
All genres
Journal Article (56)
21.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 22.
Journal Article
101, 020102(R) (2020)
Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 23.
Journal Article
21 (12), 123020 (2019)
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 24.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 25.
Journal Article
123 (5), pp. 3180 - 3187 (2019)
Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 26.
Journal Article
58 (1), pp. 149 - 153 (2019)
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 27.
Journal Article
49, pp. 1 - 30 (2019)
Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 28.
Journal Article
97 (20), 205425 (2018)
First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 29.
Journal Article
2 (1), 011601 (2018)
Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 30.
Journal Article
121 (41), pp. 22680 - 22689 (2017)
First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 31.
Journal Article
178, pp. 96 - 104 (2017)
Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 32.
Journal Article
95 (16), 165126 (2017)
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 33.
Journal Article
133, pp. 71 - 81 (2017)
On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 34.
Journal Article
7 (1), 7762819, pp. 313 - 321 (2017)
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 35.
Journal Article
93 (16), 165206 (2016)
Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 36.
Journal Article
92 (24), 245202 (2015)
Difference in linear polarization of biaxially strained InxGa1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 37.
Journal Article
92 (8), 085204, pp. 5204 - 5210 (2015)
Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN. Physical Review B 38.
Journal Article
90 (24), 245301 (2014)
Ordering phenomena and formation of nanostructures in InxGa1−xN layers coherently grown on GaN(0001). Physical Review B 39.
Journal Article
95, pp. 280 - 287 (2014)
A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures. Computational Materials Science 40.
Journal Article
113 (13), 136102 (2014)
Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters