Dielectric parameters of alkali halides

Journal Article · Mon Sep 15 04:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.34.4235· OSTI ID:5143630

Mahan, G D

An a-italicb-italic i-italicn-italici-italict-italici-italico-italic calculation is presented for the refractive indices and Szigeti charge of 12 alkali halide solids. The polarizabilities of the anions and cations are calculated separately, and the refractive indices are obtained from the Clausius-Mosotti relation. The Szigeti charge is obtained by a calculation of the deformation dipole parameters. Both the polarizabilities and deformation dipole parameters are calculated with use of the local-density approximation. The parameters are found for each ion where the crystalline environment is simulated by a cage of pseudopotentials. The results agree well with experimental data.

• Research Organization: Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200 and Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
• OSTI ID: 5143630
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 34:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALKALI METAL COMPOUNDS
BORN-MAYER EQUATION
CRYSTAL FIELD
DEFORMATION
DIELECTRIC PROPERTIES
DIPOLES
ELECTRICAL PROPERTIES
EQUATIONS
HALIDES
HALOGEN COMPOUNDS
MULTIPOLES
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
POLARIZABILITY
REFRACTIVITY
SIMULATION