Electronic structure and properties of NiSi 2 and CoSi 2 in the fluorite and adamantane structures

摘要: An electronic-band-structure study of ${\mathrm{NiSi}}_{2}$ and ${\mathrm{CoSi}}_{2}$ is performed by means the linear-muffin-tin-orbital method for both fluorite hypothetical adamantane structures, i.e., silicon with tetrahedral interstitial metal atoms. Energy bands along symmetry lines, densities states, charge densities, total energies are presented. In addition, equilibrium lattice constant, bulk modulus, cohesive obtained from total-energy pressure calculations as a function volume. Special attention given to relative stability structures. The experimentally observed structure found be lower in energy more than 1 eV cases. difference analyzed discussed terms electronic structure. electrostatic due transfer play significant role, well tendency form Ni\char22{}Si covalent bonds case.