Ab-initio Calculations; Mechanical and Electronic Properties of New M4As3Co (M: Al, Ga) Compounds

Yıl 2021, Cilt 16, Sayı 1, 86 - 95, 27.05.2021

Buğra YILDIZ Aytaç ERKİŞİ

https://doi.org/10.29233/sdufeffd.872967

Öz

In this study, electronic, magnetic and mechanical properties of Al₄As₃Co and Ga₄As₃Co compounds have been investigated in detail. All the calculations have been done by using Vienna Ab initio Simulation Package by using Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). M₄As₃Co (M: Al, Ga) compounds have simple cubic structure and they have F-43m space group with 216 space number. In order to find most suitable magnetic order, ferromagnetic and three type of antiferromagnetic orders have been employed. Although all the ground state energies for both of our materials are close to each other, it is understood that, energetically most stable magnetic order is ferromagnetic order. After optimization procedure, electronic band structures with density of states have been plotted. Plots prove that, Al₄As₃Co compound has semiconductor nature with very little direct band gap 0.044 eV while Ga₄As₃Co compound has zero indirect band gap. Finally, elastic constants have been calculated and important mechanical properties have been estimated. As result of these estimation, it could be said that our materials are mechanically stable.

Anahtar Kelimeler

Semiconductor, zero band gap, density functional theory, ferromagnet

Yeni M4As3Co (M: Al, Ga) Bileşiğinin Ab-initio Hesaplamaları ile Mekanik ve Elektronik Özellikleri

Öz

Bu çalışmada, Al₄As₃Co ve Ga₄As₃Co bileşiklerinin elektronik, manyetik ve mekanik özellikleri detaylı bir şekilde incelenmiştir. Tüm hesaplamalar Vienna Ab initio Simulation Package kullanılarak Yoğunluk Fonksiyoneli Teorisi (YFT) içinde Genelleştirilmiş Gradyant Yaklaşımı (GGY) kullanılarak yapılmıştır. M₄As₃Co (M: Al, Ga) bileşikleri basit kübik yapıya sahip olup 216 uzay numaralı ve F-43m uzay grubuna sahiptir. En uygun manyetik düzeni bulmak için ferromanyetik ve üç tip antiferromanyetik düzen kullanılmıştır. Her iki malzememiz için tüm taban durum enerjileri birbirine yakın olmasına rağmen, enerjisel olarak en kararlı manyetik düzenin ferromanyetik düzen olduğu anlaşılmaktadır. Optimizasyon prosedürünün ardından, durum yoğunluğuna sahip elektronik bant yapısı çizilmiştir. Grafikler, Ga₄As₃Co bileşiğinin sıfır dolaylı bant aralığına sahip olduğunu kanıtlarken, Al₄As₃Co bileşiğinin de 0,044 eV’luk çok küçük doğrudan bant aralığı ile yarı iletken doğaya sahip olduğunu kanıtlamaktadır. Son olarak, elastik sabitler hesaplanmış ve önemli mekanik özellikler tahmin edilmiştir. Bu tahminler sonucunda, malzemelerimizin mekanik olarak kararlı olduğu söylenebilir.

Anahtar Kelimeler

Yarıiletken, sıfır bant aralığı, yoğunluk fonksiyoneli teorisi, ferromanyetik

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