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

被引：156
作者：
BERNASCONI, M
CHIAROTTI, GL
TOSATTI, E
机构：
[1] SCH ADV INT STUDIES,I-34014 TRIESTE,ITALY
[2] INT CTR THEORET PHYS,I-34014 TRIESTE,ITALY
来源：
PHYSICAL REVIEW B | 1995年 / 52卷 / 14期
关键词：
D O I：
10.1103/PhysRevB.52.9988
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：9988 / 9998
页数：11
相关论文
共 62 条
  • [1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
    BACHELET, GB
    HAMANN, DR
    SCHLUTER, M
    [J]. PHYSICAL REVIEW B, 1982, 26 (08): : 4199 - 4228
  • [2] SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF GA2, GA2-, AND GA2+
    BALASUBRAMANIAN, K
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (20) : 7764 - 7768
  • [3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
    BECKE, AD
    [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
  • [4] X-RAY-DIFFRACTION STUDY ON AMORPHOUS GALLIUM
    BERERHI, A
    BOSIO, L
    CORTES, R
    [J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1979, 30 (03) : 253 - 262
  • [5] THE (001) SURFACE OF ALPHA-GA IS COVERED WITH GA-III
    BERNASCONI, M
    CHIAROTTI, GL
    TOSATTI, E
    [J]. PHYSICAL REVIEW LETTERS, 1993, 70 (21) : 3295 - 3298
  • [6] THEORY OF THE STRUCTURAL AND ELECTRONIC-PROPERTIES OF ALPHA-GA(001) AND (010) SURFACES
    BERNASCONI, M
    CHIAROTTI, GL
    TOSATTI, E
    [J]. PHYSICAL REVIEW B, 1995, 52 (14): : 9999 - 10013
  • [7] SOLID-STATE SELF-WETTING PHENOMENA AT THE (001) SURFACE OF SEMIMETALLIC ALPHA-GA
    BERNASCONI, M
    CHIAROTTI, GL
    TOSATTI, E
    [J]. SURFACE SCIENCE, 1994, 307 : 936 - 941
  • [8] BERNASCONI M, UNPUB
  • [9] STUDY OF GALLIUM POLYMORPHISM IN THIN-FILMS BY ELECTRON-DIFFRACTION
    BERTY, J
    DAVID, MJ
    LAFOURCADE, L
    [J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1977, 74 (09) : 952 - 958
  • [10] PHONONS IN METASTABLE BETA GALLIUM - NEUTRON-SCATTERING MEASUREMENTS
    BOSIO, L
    CORTES, R
    COPLEY, JRD
    TEUCHERT, WD
    LEFEBVRE, J
    [J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1981, 11 (11): : 2261 - 2273
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