Electronic and surface properties of Molybdenum: A first principle study

Abstract

First principle calculations are performed using the super cell method with pseudopotentials and plane waves based on the Density Functional Theory (DFT) for surface structural properties at T = 0 K and also for electronic properties of bulk Molybdenum. Relaxation, surface energy, and work function of the Mo (100) surface as well as the band structure, density of state, projected density of state and charge density of bulk Molybdenum are presented. Consistent results are obtained with the Generalized Gradient Approximation (GGA) for the exchange-correlation functional and they compare well with experimental and other theoretical works.