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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.46  No.6 (2005)  >  pp.1100-1102

MATERIALS TRANSACTIONS
<<Previous article Vol.46  No.6 (2005)   pp.1100 - 1102 Next article>>

Ab Initio All-Electron GW Calculation of Lithium Chloride Crystal

Shohei Iwata1), Soh Ishii1) and Kaoru Ohno1)
1) Department of Physics, Graduate School of Engineering, Yokohama National University

In order to determine the band gap and quasiparticle energies of lithium chloride crystal accurately, we employ the state-of-the-art GW approximation on the basis of many-body-perturbation-theory at the ab initio level. Our method is based on the all-electron mixed-basis approach. We use the 2×2×2 supercell in which four lithium and four chlorine atoms exist. We demonstrate the importance of the q point sampling for the momentum transfer q of the Coulomb matrix elements. The result for the direct band gap at the Γ point compares well with experiment and the previous calculations.


Keyword:
all-electron mixed-basis approach, band gap, quasiparticle energy, many-body-perturbation-theory

Received: January 06, 2005
Accepted: February 02, 2005 , Published online: October 18, 2005
Copyright (c) 2005 The Japan Institute of Metals

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