Electronic structure of LiH and NaH

Use of representative points of the Brillouin zone for the self‐consistent calculations of solids in the large unit cell approach

“…Thus the usually made suggestion appears incorrect that the highest valence band of LiH crystal is composed of s-functions of the H-ion and the bottom of the conduction bandof 2s states of theLi atom. Recent HartreeFock calculations on LiH crystal [22] show that our results are correct.…”

Lighter Alkali Hydride and Deruteride. Electronic Properties of Pure Solids

“…The experimental observation of Ichikawa et al [90] can also be compared with the calculations of Kunz and Mickish [75]. The width of the valence band is about 6 eV from the XPS spectrum, while it is 13 eV in the calculation by Grosso and Parravicini [79].…”

“…The width of the valence band is about 6 eV from the XPS spectrum, while it is 13 eV in the calculation by Grosso and Parravicini [79]. However, the result of Kunz and Mickish [75] of 14 eV in the H F solutions is reduced to 7.2 eV when the electronic polaron model is used taking account of the correlation-relaxation effects due to polarization when a hole exists in the occupied state. The calculation of Kunz and Mickish [75] predicts the prominent peak in the density of states with a width of z 1 eV at 13 eV above the bottom of the conduction band, but the spectrum of Ichikawa et al [90] does not show such a peak in the corresponding energy region.…”

Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH

“…A number of studies have been performed to understand the equation of state of these materials, 36,37,48,49 as well as the possibility of an insulator-metal transition, 50,51 however only few studies have been published about the electronic structures. 48,49,52 In these materials, hydrogen behaves as an H − ion, leading to partly ionic materials with a larger band gap than the studied 'sp' semiconductors. It is, therefore, of interest to know whether the GWA is capable of producing such large band gaps.…”