Total-energy calculations of the structural properties of the group-V element arsenic
- 15 March 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (6) , 3778-3784
- https://doi.org/10.1103/physrevb.33.3778
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 α-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
This publication has 27 references indexed in Scilit:
- Ab initiorelativistic pseudopotential study of the zero-temperature structural properties of SnTe and PbTePhysical Review B, 1985
- A Pseudopotential Approach to the Structure of As. II. –Use of an Untruncated Potential–Journal of the Physics Society Japan, 1977
- A Pseudopotential Approach to the Structure of AsJournal of the Physics Society Japan, 1977
- Chemically Motivated Pseudopotential for SodiumPhysical Review B, 1973
- Linear compressibilities and the pressure dependence of the atomic positional parameter of AsSolid State Communications, 1972
- Changes in atomic positions for Sb and Bi with hydrostatic pressurePhysics Letters A, 1969
- Superconducting PhosphorusScience, 1968
- Fermi Surface of ArsenicPhysical Review B, 1966
- Crystal Chemistry and Band Structures of the Group V Semimetals and the IV–VI SemiconductorsIBM Journal of Research and Development, 1964
- Crystal Structures Adopted by Black Phosphorus at High PressuresScience, 1963