Band structure and density of states of Na WO3

Anomalous behavior of the semiconducting gap inWO3from first-principles calculations

“…1. Naturally, this material has also attracted the attention of computational physics and many useful studies have appeared in the literature so far. Non-self-consistent and/or semiempirical calculations were reported by Kopp et al, 2 Bullett, 3,4 Zhan and Zheng, 5 and Stashans and Lunell. 6 Selfconsistent, first-principles studies were carried out by Christensen and Mackintosh, 7 Corà et al, 8 Stachiotti et al, 9 and Hjelm et al 10 Except for the Hartree-Fock studies by Corà et al these were all density-functional-based calculations.…”

Electronic structure and optical properties ofWO3,LiWO3,Hjelm1, Granqvist2, Wills3 1996Phys. Rev. B263281350View full textAdd to dashboardCite

“…10 A detailed study of Na x WO 3 for various values of x was presented by Zhan and Zheng in 1993. 11 All of these calculations were based on atomic charge densities or wave functions, and thus were not selfconsistent. To our knowledge the only self-consistent calculation performed previously for WO 3 -related materials was by Christensen and Mackintosh, 12 for NaWO 3 .…”

Oxygen vacancy in cubic WO3 studied by first-principles pseudopotential calculation

“…Deb's vacancy model [1] suggests that the oxygen vacancy (V O ) is involved in the optical transition; while all the other models suggest that the optical transition occurs via the charge transfer between non-equivalent W sites in one way or the other [4 -6]. It is found in Ref.[7] that the electrochromic colouration efficiency and conductivity is enhanced, and the peak energy of the mid-gap absorption shifts to the higher energy, with increasing oxygen deficiency.There have been numerous theoretical studies on the electronic structure of WO 3 with and without ion intercalation: non-self-consistent and/or semi-empirical calculations [8][9][10][11], and self-consistent first-principles calculations [12 -16]. However, no publications on the theoretical study of V O in WO 3 system either with or without the intercalation have been found except for one for amorphous WO 3 [17].…”

“…There have been numerous theoretical studies on the electronic structure of WO 3 with and without ion intercalation: non-self-consistent and/or semi-empirical calculations [8][9][10][11], and self-consistent first-principles calculations [12 -16]. However, no publications on the theoretical study of V O in WO 3 system either with or without the intercalation have been found except for one for amorphous WO 3 [17].…”