Paper Title:
First-Principles Study on Electronic and Thermal Properties of Zinc-Blende Metal Telluride
  Abstract

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)
Chapter
Chapter 8: Materials Physics and Chemistry
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, 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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Price
$32.00
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