CuGa5S8’in Elektronik Davranışı ve Mekaniksel Karakteri

Year 2022, Volume: 17 Issue: 1, 72 - 81, 27.05.2022

Aytaç Erkişi , Yusuf Özcan

https://doi.org/10.29233/sdufeffd.1037922

Abstract

Bu teoriksel çalışmada, F4 ̅3m uzay grubu ve 216 uzay numarası ile yüzey merkezli kübik yapıya sahip olan CuGa5S8 bileşiğinin elektronik davranışı ve mekaniksel özellikleri sunulmaktadır. Yoğunluk fonksiyonel teorisine dayanan (YFT) tüm hesaplamalar, Genelleştirilmiş Gradient Yaklaşımı (GGY) ile gerçekleştirilmiştir. Bu sistemin gözlemlenen elektronik bant yapısından yaklaşık sıfır-bant aralıklı yarıiletken bir davranışa sahip olduğu anlaşılmıştır. Ayrıca, yukarı-spin ve aşağı-spin durumlarındaki yüksek benzerlik bu bileşiğin manyetik doğasının paramanyetik olabileceğine bir işarettir. Bunun yanısıra, zor-zorlanma yöntemi ile elastik sabitler hesaplanmış ve sonra bu elastik sabitler, söz konusu sistemin bazı önemli mekaniksel özelliklerini tahmin etmek için kullanılmıştır.

Keywords

Yarı-iletken, Paramanyetik, ab initio hesaplamaları, Mekaniksel özellikler.

The Electronic Behavior and Mechanical Characteristics of CuGa5S8

Abstract

In this theoretical study, it is presented that the electronic behavior and mechanical characteristics of CuGa5S8 compound having face centered cubic structure with space group F4 ̅3m and space number 216. All calculations based on density functional theory (DFT) were performed by Generalized Gradient Approximation (GGA). It is understood from the observed electronic band structure of this system that it has semiconducting behavior close to zero-band gap. Also, the high similarity between spin-up and spin-down states indicates that the magnetic nature of this compound may be paramagnetic. Furthermore, the elastic constants were calculated by the stress-strain method, and then, the mechanical stability of this system was determined. Finally, these constants were used to predict some important mechanical properties of the mentioned system.

Keywords

Semiconductor, Paramagnet, ab initio calculations, Mechanical properties

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