METALLIZATION OF SOLID HYDROGEN AT MEGABAR PRESSURES - A 1ST-PRINCIPLES QUASI-PARTICLE STUDY

被引：83

作者：

CHACHAM, H ^{[1
]}

LOUIE, SG ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

来源：

PHYSICAL REVIEW LETTERS | 1991年 / 66卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.66.64

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Quasiparticle calculations have been performed for the band gap of solid molecular hydrogen in the hcp structure. The calculations predict that the orientationally ordered phase undergoes metallization due to an indirect band overlap at the volume V = 2.50 cm3/mol, and the orientationally disordered phase at V = 1.89 cm3/mol, which correspond to metallization pressures of 151 and 300 GPa, respectively. A quantitative relation between the degree of orientational order and the metallization volume is obtained.

引用

页码：64 / 67

页数：4

共 33 条

[11] PHASE-TRANSITION IN SOLID MOLECULAR-HYDROGEN AT ULTRAHIGH PRESSURES
HEMLEY, RJ
MAO, HK
[J]. PHYSICAL REVIEW LETTERS, 1988, 61 (07) : 857 - 860
[12] LOW-FREQUENCY VIBRATIONAL DYNAMICS AND STRUCTURE OF HYDROGEN AT MEGABAR PRESSURES
HEMLEY, RJ
MAO, HK
SHU, JF
[J]. PHYSICAL REVIEW LETTERS, 1990, 65 (21) : 2670 - 2673
[13] HEMLEY RJ, 1990, 2 P ARCH WORKSH MOL
[14] ABINITIO STATIC DIELECTRIC MATRICES FROM THE DENSITY-FUNCTIONAL APPROACH .1. FORMULATION AND APPLICATION TO SEMICONDUCTORS AND INSULATORS
HYBERTSEN, MS
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1987, 35 (11): : 5585 - 5601
[15] 1ST-PRINCIPLES THEORY OF QUASIPARTICLES - CALCULATION OF BAND-GAPS IN SEMICONDUCTORS AND INSULATORS
HYBERTSEN, MS
LOUIE, SG
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (13) : 1418 - 1421
[16] ELECTRON CORRELATION IN SEMICONDUCTORS AND INSULATORS - BAND-GAPS AND QUASI-PARTICLE ENERGIES
HYBERTSEN, MS
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1986, 34 (08): : 5390 - 5413
[17] FUNDAMENTAL ABSORPTION-SPECTRA OF SOLID HYDROGEN
INOUE, K
KANZAKI, H
SUGA, S
[J]. SOLID STATE COMMUNICATIONS, 1979, 30 (10) : 627 - 629
[18] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[19] ORIENTATIONAL PHASE-TRANSITIONS IN HYDROGEN AT MEGABAR PRESSURES
LORENZANA, HE
SILVERA, IF
GOETTEL, KA
[J]. PHYSICAL REVIEW LETTERS, 1990, 64 (16) : 1939 - 1942
[20] EVIDENCE FOR A STRUCTURAL PHASE-TRANSITION IN SOLID HYDROGEN AT MEGABAR PRESSURES
LORENZANA, HE
SILVERA, IF
GOETTEL, KA
[J]. PHYSICAL REVIEW LETTERS, 1989, 63 (19) : 2080 - 2083

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