Electronic states of Nb3Be and V3Be

This ab-initio study investigates the electronic properties of intermetallic compounds Nb 3 Be and V 3 Be. The research is motivated by the technological usage of beryllides in structural, aerospace and nuclear engineering. This is the first ever investigation on V 3 Be. For the detailed study of electronic states of these two A15 compounds, the FP-LAPW method is employed. The formation enthalpy point out stability of the two compounds in the A15 phase. Stability assessment on the basis of Geller radii also supports this assertion. The stability is also discussed computing zone center frequencies. The electronic properties reveal the metallic behavior of the two compounds. The six bands around Fermi energy constitute the Fermi surface of Nb 3 Be and V 3 Be. Fermi surfaces from first four bands are hole-like and from remaining two bands are electron-like. The extremal orbits of these Fermi surfaces and the dHvA quantum oscillations are characterized. The anisotropies in the directional Compton profile signify the salient features of Fermi surface dominated by the metallic behavior. The electron localization function is also incorporated to analyze the charge transfer and bonding properties of the two compounds. • This is the first ever study of the structural and electronic properties of V 3 Be. • H f and lattice dynamics suggest stability of V 3 Be at high temperature and pressure. • Fermi surfaces of Nb 3 Be and V 3 Be have four hole-like and two electron-like pockets. • Extremal orbits are depicted by computing dHvA frequencies. • The optical properties suggest V 3 Be and Nb 3 Be as good reflectors.