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Showing 2006 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2006★ 57 cited
Ab initio study on the magneto-structural properties of MnAs
Ivan Rungger, Stefano Sanvito
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is f…
cond-mat.mtrl-sci2006★ 23 cited
On-site approximation for spin-orbit coupling in LCAO density functional methods
Lucas Fernandez-Seivane, Miguel A. Oliveira, Stefano Sanvito +1
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis set…