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Elastic Properties Of Sulphur And Selenium Doped Ternary PbTe Alloys By First Principles

Bali, Ashoka and Chetty, Raju and Mallik, Ramesh Chandra (2014) Elastic Properties Of Sulphur And Selenium Doped Ternary PbTe Alloys By First Principles. In: 58th DAE Solid State Physics Symposium, DEC 17-21, 2013, Thapar Univ, Patiala, INDIA, pp. 1118-1120.

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Official URL: http://scitation.aip.org/content/aip/proceeding/ai...


Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbSxTe(1-x) and PbSexTe(1-x) (0 <= x <= 1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predicted stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.

Item Type: Conference Proceedings
Series.: AIP Conference Proceedings
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA.
Keywords: elastic moduli; ab initio calculation; virtual crystal approximation
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 08 Nov 2014 05:21
Last Modified: 08 Nov 2014 05:21
URI: http://eprints.iisc.ac.in/id/eprint/50186

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