4 papers
Electronic Structure and Magnetic Properties of Solids
S. Y. Savrasov, A. Toropova, M. I. Katsnelson +3
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, ma…
Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni
Imseok Yang, Sergej Y. Savrasov, Gabriel Kotliar
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra--atomi…
Spectral Density Functionals for Electronic Structure Calculations
S. Y. Savrasov, G. Kotliar
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials.…
Metal-insulator and magnetic collapse transitions in FeO at high pressure: predictions of the LDA+U method
S. A. Gramsch, R. E. Cohen, S. Y. Savrasov
The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation o…