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Converged properties of clean metal surfaces by all-electron first-principles calculations

✍ Scribed by Juarez L.F. Da Silva; Catherine Stampfl; Matthias Scheffler


Book ID
108279242
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
297 KB
Volume
600
Category
Article
ISSN
0039-6028

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First-principle calculations on the electronic structures and magnetic properties of Na doped in CuInSe 2 with different percentages reveal that the parameters and band gap increase with increasing Na. It reveals that the band gap increases 0.114 eV for 1/8 Cu replaced by Na, which exists in good ag