An investigation of the phase transition in SmSe using the fully relativistic Korringa-Kohn-Rostoker model

The authors report in this paper results of a relativistic ab initio band-structure calculation via the KKR method for the SmSe compound with the NaCl structure in the semiconductor and metallic phases. The exchange potential was taken in the free-electron Slater approximation. They have solved the full Dirac equation in the interior of the 'muffin-tin' spheres. The energies were evaluated at several symmetry points and other general points in the one-fortyeighth wedge of the FCC Brillouin zone. The energy bands were also calculated in the Gamma -X directions for several values of the volume, indicating f-d hybridisation. The semiconductor-to-conductor phase transition is discussed in terms of the band structure obtained.