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Information × Registration Number 2111U000666, Article popup.category Стаття Title popup.author popup.publication 01-01-2011 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/27878 popup.publisher Видавництво СумДУ Description 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. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/27878 popup.nrat_date 2025-03-24 Close