Abstract
The total energy of the 3d transition metals is calculated as a function of volume in each of six different crystal structures. The calculations employ the local-density-functional scheme and the full-potential linear muffin-tin orbitals method. Both self-consistent and non-self-consistent Harris-Foulkes calculations are shown and the connection is made between these and simpler tight-binding and classical models of interatomic forces. The energy-volume relations may serve as a database in the construction of such empirical schemes.
Keywords
Volume (thermodynamics)Connection (principal bundle)Density functional theoryAtomic orbitalTransition metalFunction (biology)TinEnergy (signal processing)Materials scienceCondensed matter physicsPhysicsStatistical physicsThermodynamicsQuantum mechanicsChemistryMathematicsGeometry
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Publication Info
- Year
- 1990
- Type
- article
- Volume
- 41
- Issue
- 12
- Pages
- 8127-8138
- Citations
- 208
- Access
- Closed
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Cite This
A. T. Paxton,
M. Methfessel,
H. M. Polatoglou
(1990).
Structural energy-volume relations in first-row transition metals.
Physical review. B, Condensed matter
, 41
(12)
, 8127-8138.
https://doi.org/10.1103/physrevb.41.8127
Identifiers
- DOI
- 10.1103/physrevb.41.8127