Ab initio calculations of elastic properties and electronic structure of calcium selenide

Abstract The elastic constants and electronic structure of CaSe have been investigated using the ab initio periodic linear combination of atomic orbitals method implemented in the program crystal 95  . Calcium and selenium are described by all-electron and relativistic pseudopotential basis sets, respectively. The geometry has been optimized within both Hartree–Fock approximation and hybrid method, mixing exact-exchange-potential with a correlation potential expressed either in the Local Density or Generalized Gradient Approximations. The elastic constant tensor and electronic structure of CaSe have been deduced for the two schemes of calculation and compared.