TiC: LCAO band structure and Compton profile measurements

Abstract

The band structure and wavefunctions of TiC are calculated in the HFS model using the discrete variational method and several of the Slater exchange parameter alpha . These wavefunctions are then used to compute the momentum density and directional Compton profiles of TiC. Principal deviations from spherical symmetry in the Compton profile are found in the (100) direction and good agreement between theoretical and experimental Compton profiles along the (100), (110) and (111) directions is obtained when alpha =1.0. The band structure for alpha =1.0 is also in good agreement with other experimental data and APW calculations. Finally, the spherically averaged Compton profiles and momentum densities of the valence electrons of TiC and several other materials with the NaCl structure are compared.