Origin of Metallicity in Molybdenum: A First Principle Calculation

Abstract

This study focuses on the electronic band structure, lattice dynamics, density of states, and mechanical properties of molybdenum (Mo), using first-principle calculations. The results obtained show that Mo exhibits metallic behavior with high electrical conductivity. The bands gap at the Fermi level (around 0 eV) are overlapping, which is characteristic of metals and indicates high electrical conductivity. As the temperature increases, the vibrational energy of Mo rises, while its vibrational free energy decreases. Furthermore, the entropy and heat capacity of Mo also increase with temperature. These findings have important implications for the use of Mo in various applications, as they can help optimize its current uses and potentially lead to the development of new technologies.