2 papers
cond-mat.str-el2018
Parametrization of LSDA+ for noncollinear magnetic configurations: Multipolar magnetism in UO
S. L. Dudarev, P. Liu, D. A. Andersson +3
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+ model involving only one paramet…
cond-mat.mtrl-sci2017
The conundrum of relaxation volumes in first-principles calculations of charge defects
Anuj Goyal, Kiran Mathew, Richard G. Hennig +6
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, see…