The first-principles studying LaOMnSe: A possible parent compound of superconductor

By the first-principles calculations, we studied the structure, electronic and magnetic properties of LaOMnSe. The band structure and Fermi surface of LaOMnSe are very similar to those of LaOFeAs, where there are three hole-like Fermi surfaces around Γ-point and two electron-like Fermi surfaces around M-point. The hole-like Fermi surfaces will strongly overlap with electron-like Fermi surfaces if they are shifted by the q vector (π,π,0). Such Fermi surfaces nesting will induce magnetic instability and spin density wave (SDW), which is similar to LaOFeAs. Because of so much similarity to LaOFeAs, LaOMnSe is expected to become superconductor with electron or hole doping.