Abstract
We report self-consistent density-functional calculations of the total energy of arsenic as a function of volume in the simple-cubic and the distorted \ensuremath{\alpha}-arsenic (A7) structures. We find the stable structure to be the A7, with parameters which are close to experiment at zero pressure. The simple-cubic structure is found not to be a minimum in the total energy at any pressure because of an instability to A7-symmetry phonon displacements of the atoms. For the stable structure the calculated electronic band structure is reported and shown to have the semimetallic character known for As.
Keywords
ArsenicElectronic band structureMaterials scienceElectronic structureTotal energyInstabilityCubic crystal systemPhononSymmetry (geometry)Condensed matter physicsSimple (philosophy)Atomic physicsPhysicsQuantum mechanics
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Publication Info
- Year
- 1986
- Type
- article
- Volume
- 33
- Issue
- 6
- Pages
- 3778-3784
- Citations
- 130
- Access
- Closed
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R. J. Needs,
Richard M. Martin,
O. H. Nielsen
(1986).
Total-energy calculations of the structural properties of the group-V element arsenic.
Physical review. B, Condensed matter
, 33
(6)
, 3778-3784.
https://doi.org/10.1103/physrevb.33.3778
Identifiers
- DOI
- 10.1103/physrevb.33.3778