First principle calculation of structural, electronic and elastic properties of rare earth nitride

Abstract First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a 0 ), bulk modulus (B) and its pressure derivative (B′) are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan’s equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.