First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo

15 November 1983

journal article
research article
Published by American Physical Society (APS) in Physical Review B

Vol. 28 (10) , 5480-5486
https://doi.org/10.1103/physrevb.28.5480

Abstract

We have used a self-consistent pseudopotential method to calculate the equilibrium ground-state properties of the transition metals Mo and Nb. From our calculations we obtain equilibrium lattice constants, cohesive energies, and bulk moduli which are in excellent agreement with experiment.

Keywords

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