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First principles calculations of the hypothetical interface BN/XC (X  =  Si, Ge, Sn)

✍ Scribed by A. Benzair; H. Aourag

Book ID: 102620698
Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 469 KB
Volume: 31
Category: Article
ISSN: 0749-6036
DOI: 10.1006/spmi.2002.1024

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✦ Synopsis

The electronic structure and bonding configuration at the interface between cubic (zincblende) BN and XC (X = Si, Ge, Sn) are studied using the full-potential linearized augmented plane wave approach within the density functional theory in the local density approximation. The (001) superlattice of (BN) n /(XC) n is used to study the interface. The calculated results show that the preferred bonding configuration is X-N and C-B for the (001) BN/XC interface. The formation energy of the interface is studied as a function of thickness of the superlattice. The origin of the bonding formation as well as the electronic properties are also investigated.

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First principles calculations of the hypothetical interface BN/XC (X &#xa0;=&#xa0; Si, Ge, Sn)

✦ Synopsis

First principles calculations of the hypothetical interface BN/XC (X = Si, Ge, Sn)