Thermodynamic Properties of ZnO With in Mie-Grüneisen Hypothesis

Authors A.D. Patel, S.G. Khambholja, N.K. Bhatt , B.Y. Thakore, A.R. Jani
Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat 388120, India
Issue Volume 3, Year 2011, Number 1, Part 5
Dates Received 04 February 2011, published online 08 December 2011
Citation A.D. Patel, S.G. Khambholja, N.K. Bhatt, et al., J. Nano- Electron. Phys. 3 No1, 884 (2011)
PACS Number(s) 64.30.Ef, 65.40.De
Keywords EOS, Thermal expansion, Thermal pressure, ZnO (64) .
Zink oxide (mineral name: Zincite) is an attractive wide band gap semiconductor due to its large number of industrial applications such as in the production of solar cells, liquid-crystal displays, electrochromic devices, LED, as well as adhesive taps, automobile tires, ceramics, glass, varistors, etc. It is due to versatile nature of ZnO, in we have studied its thermal properties at high temperatures. Theoretically, complete ab initio investigations at elevated temperatures are restricted due largely to computational complexity of many-body nature. We have therefore used an consistent iterative scheme to include thermal effect by combining the universal equation of state (UEOS) to the Mie-Gruneisen hypothesis. It is demonstrated that from the knowledge of cohesive properties at ambient condition various thermodynamic properties can be predicted at finite temperatures and pressures. For example, presently calculated relative volume-thermal expansions, static EOS are in good accordance with experimental results.

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