Density-Functional Theory Investigation of Sr2 CrOsO6 with Cubic Symmetry Using Modified Becke–Johnson Potential
GUO San-Dong**
Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116
Abstract ：We investigate the electronic structures and optical dielectric functions of the high temperature phase of Sr2 CrOsO6 with cubic structure by using Tran and Blaha's modified Becke and Johnson exchange potential. In the absence of spin-orbit coupling, the total spin moment is 0μB . When spin-orbit coupling is included, the small total spin moment and an unquenched Os orbital moment appear, and the spin non-conservation gap becomes smaller. The calculated net magnetic moment is smaller than the popular generalized gradient approximation result, and the spin non-conservation gap is larger. The optical dielectric functions with spin-orbit coupling are not very different from the ones without spin-orbit coupling.
收稿日期: 2013-09-22
出版日期: 2014-01-28
:
71.20.-b
(Electron density of states and band structure of crystalline solids)
78.20.-e
(Optical properties of bulk materials and thin films)
75.10.-b
(General theory and models of magnetic ordering)
71.20.Dg
(Alkali and alkaline earth metals)
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2014, Vol. 31 
