AB-INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF GALLIUM SOLID-STATE PHASES

Authors
BERNASCONI M CHIAROTTI GL TOSATTI E
Citation
M. Bernasconi et al., AB-INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF GALLIUM SOLID-STATE PHASES, Physical review. B, Condensed matter, 52(14), 1995, pp. 9988-9998
Citations number
62
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
52
Issue
14
Year of publication
1995
Pages
9988 - 9998
Database
ISI
SICI code
0163-1829(1995)52:14<9988:ACOSAE>2.0.ZU;2-X
Abstract
Structural and electronic properties of various solid-state phases of gallium have been studied by means of first-principles total-energy ca lculations. Our results confirm that while the ground state alpha phas e 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 fee should be observable at pressure sim ilar to 150 kbar.