img
Structural and mechanical properties of ZnTe in the zincblende phase     
Yazarlar
Doç. Dr. Cengiz SOYKAN
Ahi Evran Üniversitesi, Türkiye
Sevgi Özdemir Kart
Pamukkale Üniversitesi, Türkiye
Tahir Çağın
Özet
Purpose: The aim of this work investigate to the structural and mechanical properties of ZnTe in the B3 structure, using the ab initio method based on Density Functional Theory (DFT). Design/methodology/approach: The Vienna ab initio Simulation Package (VASP) has been used to perform the electronic structure calculations. The projector-augmented wave formalism (PAW) implemented in this package leads to very accurate result comparable to other all-electron methods. The electronic exchange and correlation functions are treated within DFT by using generalized gradient approximation. Findings: The lattice parameter, bulk modulus, it's pressure derivative and the elastic stiffness coefficients are calculated. Our results for the structural parameters and the elastic constants at the equilibrium phase are in good agreement with the available experimental and other theoretical studies. We have also investigated the pressure dependence of mechanical properties for ZnTe in the structure of B3 to see this effect. Research limitations/implications: These compounds are convenient for many technological applications because of they have direct energy band gaps and property of light emitters at room temperature. Practical implications: These compounds used to many technological applications, such as solid state laser devices, photovoltaic devices, solar cells, remote control systems, thin films, transistors, THz emitter, detector and imaging systems etc. Originality/value: In this work, determination of structural and mechanical properties of ZnTe in the B3 structure at high pressures will lead to new technological applications of these materials.© International OCSCO World Press. All rights reserved. 2010.
Anahtar Kelimeler
Ab initio calculation | Bulk modulus | Density functional theory (DFT) | Elastic stiffness coefficients | Lattice parameters
Makale Türü Özgün Makale
Makale Alt Türü Uluslararası alan indekslerindeki dergilerde yayımlanan tam makale
Dergi Adı Archives of Materials Science and Engineering
Dergi ISSN 1897-2764
Dergi Tarandığı Indeksler Index Copernicus
Makale Dili İngilizce
Basım Tarihi 12-2010
Cilt No 46
Sayı 2
Sayfalar 115 / 119
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 19
Google Scholar 25

Paylaş