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

C. -L. Fu and K. -M. Ho
Phys. Rev. B 28, 5480 – Published 15 November 1983
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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.

  • Received 20 June 1983

DOI:https://doi.org/10.1103/PhysRevB.28.5480

©1983 American Physical Society

Authors & Affiliations

C. -L. Fu and K. -M. Ho

  • Ames Laboratory—U.S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011

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Issue

Vol. 28, Iss. 10 — 15 November 1983

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