Ab initio calculations of structural and electronic properties of gallium solid-state phases
Abstract
Structural and electronic properties of various solid-state phases of gallium have been studied by means of first-principles total-energy calculations. Our results confirm that while the ground state α phase is characterized by the notable coexistence of metallic and covalent characters, the other phases are totally metallic. We predict that a phase transition from GaII to fcc should be observable at pressure ~150 kbar.
- Publication:
-
Physical Review B
- Pub Date:
- October 1995
- DOI:
- 10.1103/PhysRevB.52.9988
- Bibcode:
- 1995PhRvB..52.9988B
- Keywords:
-
- 61.66.Bi;
- 64.70.Kb;
- 71.25.Pi;
- Elemental solids;
- Solid-solid transitions