First-Principles Study on Electronic and Thermal Properties of Zinc-Blende Metal Telluride

Abstract:

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The equilibrium crystal structure, band structure, density of states, bulk modulus and its first pressure derivate of CdTe are systemically calculated by first-principles plane-wave pseudo-potential method, and then compared with experimental results. Applying the vibrational Debye-like model, complete sets of isochoric heat capacities can be obtained up to 1000K at pressure or not. With the temperature increasing from 0 to 1000K, a sharp increase in the heat capacity is observed. Moreover, the dependences between cell volume and pressure are also successfully obtained. Our calculated results are in agreement with available results.

Info:

Periodical:

Advanced Materials Research (Volumes 335-336)

Edited by:

Yun-Hae Kim, Prasad Yarlagadda, Xiaodong Zhang and Zhijiu Ai

Pages:

1056-1060

DOI:

10.4028/www.scientific.net/AMR.335-336.1056

Citation:

D. Chen and F. Peng, "First-Principles Study on Electronic and Thermal Properties of Zinc-Blende Metal Telluride", Advanced Materials Research, Vols. 335-336, pp. 1056-1060, 2011

Online since:

September 2011

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$35.00

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