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Electron-hole excitations and optical spectra from first principles

✍ Scribed by Rohlfing, Michael; Louie, Steven G.

Book ID
118209713
Publisher
The American Physical Society
Year
2000
Tongue
English
Weight
229 KB
Volume
62
Category
Article
ISSN
1098-0121

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This study reports the results of ab initio electronic and optical calculations for pure sodalite crystal using the linear augmented plane wave (LAPW) method within density functional theory (DFT). The calculated electronic structure revealed predominantly orbital characters of the valence band and