ALPHA-GALLIUM - A METALLIC MOLECULAR-CRYSTAL

被引:170
作者
GONG, XG
CHIAROTTI, GL
PARRINELLO, M
TOSATTI, E
机构
[1] INT CTR THEORET PHYS,I-34014 TRIESTE,ITALY
[2] CONSORZIO INTERUNIV NAZL FIS MAT,TECNOL AVANZATE SUPERFICI & CATALISI LAB,I-34012 TRIESTE,ITALY
[3] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND
[4] ACAD SINICA,INST SOLID STATE PHYS,HEFEI,PEOPLES R CHINA
来源
PHYSICAL REVIEW B | 1991年 / 43卷 / 17期
关键词
D O I
10.1103/PhysRevB.43.14277
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a first-principles theoretical study of the atomic and electronic structures, and of the zero-temperature phases of gallium. The picture of alpha-Ga that emerges is of a metallic molecular crystal with a strong Ga2 covalent bond and weaker intermolecular forces. This picture is supported in detail by the charge density, the electronic structure, and differential bond stretching under pressure. Anomalous features of alpha-Ga, such as the Knight shift, anisotropic Fermi-surface effects, and optical absorption find a consistent explanation. Accurate x-ray measurements should reveal the Ga2 covalent bonds.
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页码:14277 / 14280
页数:4
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