First-Principles Study on Electronic and Thermal Properties of Zinc-Blende Metal Telluride
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.
Yun-Hae Kim, Prasad Yarlagadda, Xiaodong Zhang and Zhijiu Ai
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