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Crystal and band electronic structures of orthorhombic γ'−(BEDT-TTF)2AuI2

✍ Scribed by Urs Geiser; Hau H. Wang; Mark A. Beno; Millicent A. Firestone; Kevin S. Webb; Jack M. Williams; Myung-Hwan Whangbo


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
259 KB
Volume
57
Category
Article
ISSN
0038-1098

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✍ Yukihiro Okuno; Hideo Fukutome 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 583 KB

A simple microscopic model is obtained for 0 and K-(BEDT-TTF)2X starting from the PPP model with hyperconjugation of BEDT-TTF. UHF calculations for clusters with intramolecular electron Coulomb interaction show that only HOMOs are important in the crystals and for most value of the screened electron