H. Mirhosseini | Searcharxiv

arXiv2014

The virial theorem and exact properties of density functionals for periodic systems

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.

cond-mat.other↗

arXiv2010

Tuning independently Fermi energy and spin splitting in Rashba systems: Ternary surface alloys on Ag(111)

By detailed first-principles calculations we show that the Fermi energy and the Rashba splitting in disordered ternary surface alloys (BiPbSb)/Ag(111) can be independently tuned by choosing the concentrations of Bi and Pb. The findings are explained by three fundamental mechanisms, namely the relaxation of the adatoms, the strength of the atomic spin-orbit coupling, and band filling. By mapping the Rashba characteristics,i.e.the splitting and the Rashba energy, and the Fermi energy of the surface states in the complete range of concentrations. Our results suggest to investigate experimentally effects which rely on the Rashba spin-orbit coupling in dependence on spin-orbit splitting and band filling.

cond-mat.mtrl-sci↗