First Principle Study of Structural and Electronic Properties of CBe2 Compound

In this paper, a DFT-based study of the structural and electronic properties at ambient pressure of pure beryllium carbide (CBe2) phase is presented. The PBE-GGA approach, as implemented in the Quantum Espresso electronic structure code, was used through the scalar-relativistic calculation. A structural equilibrium parameters and bulk modulus were also calculated. Obtained results show that phase is semiconducting in nature with a band gap equal to 1.22 eV. Electronic properties in terms of band structure and density of states are presented. Calculations show that magnetic ordering is not favorable and total magnetic moment is zero. Using electron localization function and the Bader charge analysis we also determined a bonding character inside Be2C.