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Journal Article (40)
1.
Journal Article
4 (11), 114002 (2020)
First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2. Physical Review Materials 2.
Journal Article
102 (14), 144101 (2020)
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 3.
Journal Article
4 (6), 064004 (2020)
Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 5.
Journal Article
101, 020102(R) (2020)
Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 6.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 7.
Journal Article
21 (12), 123020 (2019)
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 8.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 9.
Journal Article
123 (5), pp. 3180 - 3187 (2019)
Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 10.
Journal Article
58 (1), pp. 149 - 153 (2019)
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie 11.
Journal Article
49, pp. 1 - 30 (2019)
Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 12.
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 13.
Journal Article
2 (1), 011601 (2018)
Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 14.
Journal Article
121 (41), pp. 22680 - 22689 (2017)
First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 15.
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 16.
Journal Article
95 (16), 165126 (2017)
Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 17.
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 18.
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 19.
Journal Article
93 (16), 165206 (2016)
Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 20.
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