Structural and mechanical properties of ZnTe in the zincblende phase
Yazarlar (3)
Doç. Dr. Cengiz SOYKAN Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Sevgi Özdemir Kart Pamukkale Üniversitesi, Türkiye
Tahir Çağın
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Archives of Materials Science and Engineering | ||
| Dergi ISSN | 1897-2764 Dergi Bilgileri (2010) | ||
| Dergi Tarandığı Indeksler | Index Copernicus | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2010 |
| Cilt / Sayı / Sayfa | 46 / 2 / 115–119 | DOI | – |
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| 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. |
| Anahtar Kelimeler |
| Ab initio calculation | Bulk modulus | Density functional theory (DFT) | Elastic stiffness coefficients | Lattice parameters |
