First-principles studies on magnetic properties of rocksalt structure MC (M=Ca, Sr, and Ba) under pressure

摘要

Magnetic properties of sp-electron half-metallic ferromagnets (HMFs) MC (M=Ca, Sr, and Ba) in rocksalt structure at ambient and elevated pressure have been investigated using first-principles within the generalized gradient approximation in the scheme of Perdew et al. [Phys. Rev. Lett. 77, 3865 (1996)]. Magnetic moments, lattice constants, and total energies are calculated as a function of external pressure. The calculations predict the occurrence of pressure-induced magnetic phase transitions and find that the main reason for the magnetic transitions of sp-electron HMFs is the band widening of anion p states.