ELECTRON EXCITATIONS IN SOLID C-60 - ENERGY-GAP, BAND DISPERSIONS, AND EFFECTS OF ORIENTATIONAL DISORDER

被引：194

作者：

SHIRLEY, EL ^{[1
]}

LOUIE, SG ^{[1
]}

机构：

[1] LAWRENCE BERKELEY LAB, DIV MAT SCI, BERKELEY, CA 94720 USA

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.71.133

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electron excitation energies and photoemission spectra in undoped, solid C60 are calculated using a quasiparticle approach. The effects of orientational disorder and electron correlations are studied. We find a band gap of 2.15 eV, in good agreement with experiment, and approximately 1 eV widths for the highest-occupied-molecular-orbital (HOMO) and lowest-unoccupied-molecular-orbital (LUMO) bands. Calculated angle-resolved, inverse photoemission spectra for the LUMO bands show very little angular dependence, explaining recent experimental work on epitaxial thin films. The present results suggest that undoped, solid C60 is a standard band insulator.

引用

页码：133 / 136

页数：4

共 25 条

[1] ELECTRONIC STATES OF KXC60 - INSULATING, METALLIC, AND SUPERCONDUCTING CHARACTER [J].

BENNING, PJ ;

MARTINS, JL ;

WEAVER, JH ;

CHIBANTE, LPF ;

SMALLEY, RE .

SCIENCE, 1991, 252 (5011) :1417-1419

[2] ORIENTATIONAL DISORDER AND ELECTRONIC STATES IN C-60 AND A3C60, WHERE A IS AN ALKALI-METAL [J].

GELFAND, MP ;

LU, JP .

PHYSICAL REVIEW LETTERS, 1992, 68 (07) :1050-1053

[3] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[4]

HAYDOCK R, 1980, SOLID STATE PHYS, V35, P215

[5]

Hedin L., 1969, SOLID STATE PHYS, V23, DOI [10.1016/S0081-1947(08)60615-3, DOI 10.1016/S0081-1947(08)60615-3]

[6] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[7] MODEL DIELECTRIC MATRICES FOR QUASIPARTICLE SELF-ENERGY CALCULATIONS [J].

HYBERTSEN, MS ;

LOUIE, SG .

PHYSICAL REVIEW B, 1988, 37 (05) :2733-2736

[8] 1ST-PRINCIPLES THEORY OF QUASIPARTICLES - CALCULATION OF BAND-GAPS IN SEMICONDUCTORS AND INSULATORS [J].

HYBERTSEN, MS ;

LOUIE, SG .

PHYSICAL REVIEW LETTERS, 1985, 55 (13) :1418-1421

[9] ELECTRON CORRELATION IN SEMICONDUCTORS AND INSULATORS - BAND-GAPS AND QUASI-PARTICLE ENERGIES [J].

HYBERTSEN, MS ;

LOUIE, SG .

PHYSICAL REVIEW B, 1986, 34 (08) :5390-5413

[10] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

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