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Zeitschriftenartikel (56)
21.
Zeitschriftenartikel
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 22.
Zeitschriftenartikel
101, 020102(R) (2020)
Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 23.
Zeitschriftenartikel
21 (12), 123020 (2019)
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 24.
Zeitschriftenartikel
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 25.
Zeitschriftenartikel
123 (5), S. 3180 - 3187 (2019)
Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 26.
Zeitschriftenartikel
58 (1), S. 149 - 153 (2019)
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 27.
Zeitschriftenartikel
49, S. 1 - 30 (2019)
Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 28.
Zeitschriftenartikel
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.
Zeitschriftenartikel
2 (1), 011601 (2018)
Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 30.
Zeitschriftenartikel
121 (41), S. 22680 - 22689 (2017)
First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 31.
Zeitschriftenartikel
178, S. 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.
Zeitschriftenartikel
95 (16), 165126 (2017)
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 33.
Zeitschriftenartikel
133, S. 71 - 81 (2017)
On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 34.
Zeitschriftenartikel
7 (1), 7762819, S. 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.
Zeitschriftenartikel
93 (16), 165206 (2016)
Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 36.
Zeitschriftenartikel
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.
Zeitschriftenartikel
92 (8), 085204, S. 5204 - 5210 (2015)
Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN. Physical Review B 38.
Zeitschriftenartikel
90 (24), 245301 (2014)
Ordering phenomena and formation of nanostructures in InxGa1−xN layers coherently grown on GaN(0001). Physical Review B 39.
Zeitschriftenartikel
95, S. 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.
Zeitschriftenartikel
113 (13), 136102 (2014)
Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters