Ground-state electronic properties of diamond in the local-density formalism

Abstract

We use our previously reported method for solving self-consistently the local-density one-particle equations in a numerical-basis-set linear combination of atomic orbitals expansion to study the ground-state charge density, x-ray structure factors, directional Compton profile, total energy, cohesive energy, equilibrium lattice constant, and behavior of one-electron properties under pressure of diamond. Good agreement is obtained with available experiment data. The results are compared with those obtained by the restricted Hartree-Fock model: the role of electron exchange and correlation on the binding mechanism, the charge density, and the momentum density is discussed.