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
PseudopotentialGround stateMaterials scienceTransition metalLattice constantCondensed matter physicsThermodynamicsThermodynamic equilibriumModuliBulk modulusAtomic physicsPhysicsChemistryQuantum mechanics
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Publication Info
- Year
- 1983
- Type
- article
- Volume
- 28
- Issue
- 10
- Pages
- 5480-5486
- Citations
- 577
- Access
- Closed
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Cite This
C. L. Fu,
K. M. Ho
(1983).
First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo.
Physical review. B, Condensed matter
, 28
(10)
, 5480-5486.
https://doi.org/10.1103/physrevb.28.5480
Identifiers
- DOI
- 10.1103/physrevb.28.5480