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Wannier function study of the relative stability of zinc-blende and wurtzite structures in the CdX (X = S, Se, Te) series

Datta, Soumendu and Saha-Dasgupta, Tanusri and Sarma, DD (2008) Wannier function study of the relative stability of zinc-blende and wurtzite structures in the CdX (X = S, Se, Te) series. In: Journal of physics: condensed matter, 20 (44).

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Official URL: http://www.iop.org/EJ/abstract/0953-8984/20/44/445...

Abstract

Tetrahedrally coordinated binary II–VI semiconductors are reported to crystallize both in cubic zinc-blende and hexagonal wurtzite structures. The relative stability of these structures and its origin have caught the attention of several researchers in the past. In this work, we revisit this issue for the CdX (X = S, Se, Te) series employing the Nth-order muffin-tin orbital technique. Our study correctly brings out the trend in this series, providing useful insight in terms of constructed Wannier functions.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to IOP Publishing.
Keywords: Crystal structure; Total energy calculations; Calculation of the ionicity; wannier functions
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 31 Oct 2009 07:09
Last Modified: 19 Sep 2010 04:52
URI: http://eprints.iisc.ernet.in/id/eprint/16498

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