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.

• Periodical: Advanced Materials Research (Volumes 335-336)
• Pages: 1056-1060
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.335-336.1056
• Online since: September 2011
• Authors: Dong Chen, Feng Peng
• Keywords: Density of States (DOS), Elastic Constant, First-Principle, Thermal Property

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