Band theory of linear and nonlinear susceptibilities of some binary ionic insulators

Journal Article · Sat Jul 15 04:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.1596· OSTI ID:82241

Ching, W Y; Gan, F; Huang, M ^[1]

---

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

The linear and nonlinear optical responses in a large number of cubic insulators are studied by means of first-principles local-density calculations. Complete results on band structures, frequency-dependent dielectric functions, and frequency-dependent third-order nonlinear susceptibilities {chi}{sup (3)}({omega}) (in the simplest form as the third-harmonic generations) are presented for 27 alkali halides, alkali-earth fluorides, oxides, and sulfides. They are LiF, LiCl, LiBr, LiI, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbF, RbCl, RbBr, RbI, CaF{sub 2}, SrF{sub 2}, CdF{sub 2}, BaF{sub 2}, MgO, CaO, SrO, BaO, MgS, CaS, and SrS. The results are compared with the existing experimental data and other calculations. The effectiveness of using a ``scissor operator`` to correct the gap underestimation in the local-density-approximation theory is assessed. It is shown that the full band-structure approach for the {chi}{sup (3)}(0) calculation in these crystals gives results in very good agreement with experimental data, especially in the anisotropic coefficient of the nonvanishing tensor elements.

• Research Organization: University of Missouri
• DOE Contract Number: FG02-84ER45170
• OSTI ID: 82241
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 3 Vol. 52; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
ELECTRONIC STRUCTURE
HALIDES
IONIC CRYSTALS
LITHIUM COMPOUNDS
OPTICAL PROPERTIES
OXIDES
POTASSIUM COMPOUNDS
RUBIDIUM COMPOUNDS
SODIUM COMPOUNDS
STRONTIUM COMPOUNDS