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 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 fee should be observable at pressure similar to 150 kbar.
Bernasconi, M., Chiarotti, G., Tosatti, E. (1995). AB-INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF GALLIUM SOLID-STATE PHASES. PHYSICAL REVIEW. B, CONDENSED MATTER, 52(14), 9988-9998 [10.1103/PhysRevB.52.9988].
AB-INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF GALLIUM SOLID-STATE PHASES
BERNASCONI, MARCO;
1995
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 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 fee should be observable at pressure similar to 150 kbar.
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