Optical activity of selenium: A nearly first-principles calculation

Journal Article · Mon Jul 13 04:00:00 EDT 1992 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.69.379· OSTI ID:7039216

Zhong, H; Levine, Z H; Allan, D C; Wilkins, J W ^[1]

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1. Department of Physics, The Ohio State University, Columbus, Ohio 43210-1368 (United States) Applied Process Research, SP-PR-22, Corning Incorporated, Corning, New York 14831 (United States)

For optical activity, we have derived a band-theoretic formula and evaluated it within the self-energy-corrected local-density-approximation approach using a plane-wave basis. For optically uniaxial, trigonal selenium, we compute (i) {rho}, the optical rotatory power for propagation along the optic axis, (ii) {ital g}{sub 11}, a gyration tensor component, (iii) {ital d}{sub 11} for second-harmonic generation, and (iv) {var epsilon}{sub {ital e}} and {var epsilon}{sub {ital o}}, the two dielectric constants. These comprehensive results are the first reported in the literature for any crystal, and they agree with some, but not all, available measurements which are often not consistent with each other.

• OSTI ID: 7039216
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 69:2; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
661100 -- Classical & Quantum Mechanics-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BAND THEORY
BIREFRINGENCE
DIELECTRIC TENSOR
ELECTRONIC STRUCTURE
ELEMENTS
FREQUENCY MIXING
HARMONIC GENERATION
OPTICAL ACTIVITY
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
REFRACTION
SELENIUM
SEMIMETALS
TENSORS