First-Principles Calculation of the Bulk Modulus of Diamond

Abstract

A Hartree-Fock-Slater calculation of the total crystal energy of diamond is performed using the orthogonalized-plane-wave (OPW) method. Half of the electron-electron interaction energy is subtracted from the one-electron value so that these terms are counted once. The full OPW wave function is used to calculate the electron-electron interaction. The results for the equilibrium lattice constant, bulk modulus, and cohesive energy are in excellent agreement with experiment.