<i>Ab initio</i>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 \ensuremath{\alpha} 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 \ensuremath{\sim}150 kbar.