Electrical transport properties of potassium germanide tungstates (K10Ge18WO4): A theoretical study

The total and partial density of states, electronic charge density and optical properties of the monoclinic structure K10Ge18WO4 compound have been investigated using a full relativistic version of the full-potential augmented plane-wave method based on the density functional theory, within local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA). Density of states discloses the semiconductor nature of the calculated compound. There exists a strong hybridization between K-p and K-s, W-d and O-p, W-f and K-p. The analysis of the chemical bonding shows that the bonding possesses strong covalent nature. The dielectric optical properties were also calculated and discussed in detail. The electrical transport coefficients of the under observation compound have been investigated using the density functional theory calculation within EVGGA. (C) 2014 Elsevier Masson SAS. All rights reserved.