Open AccessFirst principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I)
Author(s) -
邓娇娇,
刘波,
顾牡,
刘小林,
黄世明,
倪晨
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.036105
Subject(s) - halide , valence (chemistry) , materials science , electronic structure , halogen , local density approximation , plane wave , copper , atomic physics , molecular physics , condensed matter physics , physics , chemistry , optics , inorganic chemistry , quantum mechanics , metallurgy , alkyl , organic chemistry
We use first-principles calculation with pseudo-potential and plane wave method to study the bulk meduli, electronic structures and optical properties of copper halides CuX (X = Cl, Br, I). A comparison of the calculation results with the available experimental results show that it is more suitable using the generalized gradient approximation to study these properties than using the local density approximation. The results show that valence bands of CuXX(X = Cl, Br, I) are dominated by the d bands of Cu. Conduction bands are mainly from s bands of Cu and halide atoms, as well as from p bands of halide atoms. The calculated refractive indices of CuX(X = Cl, Br, I) are 1.887, 2.015, and 2.199, respectively. These results are in good agreement with the those calculated from the Gladstone-Dale relationship.