First-principles calculation of the electronic and optical properties of LiNbO[sub 3]

Journal Article · Fri Jul 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.1992· OSTI ID:7288649

Ching, W Y; Gu, Z; Xu, Y ^[1]

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1. Department of Physics, University of Missouri---Kansas City, Kansas City, Missouri 64110 (United States)

The electronic structure and optical properties of rhombohedral LiNbO[sub 3] have been studied by a first-principles method in the local-density approximation (LDA). An approximate k-dependent and energy-dependent self-energy-correction scheme is then applied to the LDA result, yielding a direct band gap of 3.56 eV at [Gamma]. It is shown that the calculated dielectric function with the self-energy-corrected eigenvalues is in much better agreement with the optical and refractive index data than those from LDA. The calculated negative optical birefringence is in excellent agreement with experiment. Valence-charge analysis indicates the ionic formula for LiNbO[sub 3] to be Li[sup 0.98]Nb[sup 3.67](O[sup [minus]1.55])[sub 3].

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 7288649
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:3; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
ALKALI METAL COMPOUNDS
BIREFRINGENCE
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIELECTRIC PROPERTIES
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ENERGY GAP
LITHIUM COMPOUNDS
NIOBATES
NIOBIUM COMPOUNDS
OPTICAL PROPERTIES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
REFRACTION
REFRACTIVE INDEX
REFRACTORY METAL COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
TRIGONAL LATTICES