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Electronic properties of ppp-oligomers investigated from first-principles

✍ Scribed by C. Ambrosch-Draxl; P. Puschnig; R. Resel; G. Leising

Book ID
117542874
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
220 KB
Volume
101
Category
Article
ISSN
0379-6779

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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