OPTICAL-PROPERTIES OF A CAF2 CRYSTAL

被引：58

作者：

GAN, FQ ^{[1
]}

XU, YN ^{[1
]}

HUANG, MZ ^{[1
]}

CHING, WY ^{[1
]}

HARRISON, JG ^{[1
]}

机构：

[1] UNIV ALABAMA,DEPT PHYS,BIRMINGHAM,AL 35294

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.45.8248

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure, the charge-density distribution, and the optical-absorption spectrum of a CaF2 crystal are studied by means of a first-principles local-density calculation. The calculated imaginary part of the dielectric function is in good agreement with experimental measurement up to 27.0 eV. We have also used a simplified self-interaction-correction (SIC) model to address the problem of band-gap underestimation in the local-density calculation. Although some marginal improvement in the optical result has been achieved, there is no strong evidence of unequivocal rectification other than an increment in the band gap. This study shows additional (non-SIC) correction to the conduction-band states of CaF2 may also be necessary.

引用

页码：8248 / 8255

页数：8

共 42 条

[1] ELECTRONIC BAND-STRUCTURE OF FLUORITE [J].

ALBERT, JP ;

JOUANIN, C ;

GOUT, C .

PHYSICAL REVIEW B, 1977, 16 (02) :925-933

[2] ELECTRONIC-ENERGY BANDS IN FLUORITE STRUCTURE - CAF2 AND CDF2 [J].

ALBERT, JP ;

JOUANIN, C ;

GOUT, C .

PHYSICAL REVIEW B, 1977, 16 (10) :4619-4629

[3] DIELECTRIC FUNCTION OF CAF2 BETWEEN 10 AND 35 EV [J].

BARTH, J ;

JOHNSON, RL ;

CARDONA, M ;

FUCHS, D ;

BRADSHAW, AM .

PHYSICAL REVIEW B, 1990, 41 (05) :3291-3294

[4] BAND-STRUCTURE AND LINEAR OPTICAL-PROPERTIES OF KTIOPO4 [J].

CHING, WY ;

XU, YN .

PHYSICAL REVIEW B, 1991, 44 (10) :5332-5335

[5] THEORETICAL-STUDIES OF THE ELECTRONIC-PROPERTIES OF CERAMIC MATERIALS [J].

CHING, WY .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (11) :3135-3160

[6] ELECTRONIC AND OPTICAL-PROPERTIES OF YTTRIA [J].

CHING, WY ;

XU, YN .

PHYSICAL REVIEW LETTERS, 1990, 65 (07) :895-898

[7] CALCULATED ELECTRON-AFFINITIES OF THE ELEMENTS [J].

COLE, LA ;

PERDEW, JP .

PHYSICAL REVIEW A, 1982, 25 (03) :1265-1271

[8] SPECTRA OF ELECTRONIC EXCITATIONS IN CAF2, SRF2, AND BAF2 IN 8 TO 150 EV RANGE [J].

FRANDON, J ;

PRADAL, F ;

LAHAYE, B .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1972, 53 (02) :565-&

[9] THE BOLTZMANN EQUATION IN THE THEORY OF ELECTRICAL CONDUCTION IN METALS [J].

GREENWOOD, DA .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1958, 71 (460) :585-596

[10] SCREENED-EXCHANGE FUNCTIONAL FOR THE UNIFORM-DENSITY ELECTRON-GAS [J].

HARRISON, JG .

PHYSICAL REVIEW B, 1987, 35 (03) :987-995

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