The Theoretical Investigation on Electronic Behavior and Mechanical Properties of Ferromagnet Silver-Based Telluride: Ag3 FeTe

The magnetic nature, mechanical properties and electronic behavior of the ternary silver-based telluride system (Ag3 FeTe4 ) which has sulvanite type simple cubic (SC) crystal structure which has 215 space number and conforms P43m space group, have been inspected by spin-polarized Generalized Gradient Approach (GGA) under Density Functional Theory (DFT). First of all, to investigate suitable magnetic order for this system, it has been considered various antiferromagnetic phases which are A-type (A-AFM), G-type (G-AFM) and C-type (C-AFM) and ferromagnetic (FM) phase. As a result of calculations, it has been understood that, for Ag3 FeTe4 compound, the energetically most favored magnetic phase is ferromagnetic. After that, well-optimized structural parameters and atomic positions have been obtained in ferromagnetic phase. The electronic band structure of this ferromagnetic system indicating half-metallic behavior due to the observed a small direct band gap (Eg = 0.297 eV) in spin-down states, has been investigated. Also, this compound has thermodynamic stability and structural synthesizability due to its calculated negative formation enthalpy values for all different types of magnetic phases. Also, the elastic constants provide the Born Huang criteria, the material is mechanically stable.

Ferromanyetik Gümüş-Tabanlı Tellürün Elektronik Davranışı ve Mekaniksel Özellikleri Üzerine Teorik Araştırma: Ag3 FeTe

Sulvanit tipi basit kübik (BK) kristal yapıya sahip ve 215 boşluk sayısı ile P43m uzay grubuna uyan üçlü gümüş bazlı tellür (Ag3 FeTe4 ) sisteminin manyetik doğası, mekanik özellikleri ve elektronik davranışı, Yoğunluk Fonksiyonel Teorisi (YFT) altında spin-polarize Genelleştirilmiş Gradyan Yaklaşımı (GGY) ile araştırılmıştır. İlk olarak, bu sistem için uygun manyetik fazı araştırmak için, A-tipi, G-tipi ve C-tipi antiferromanyetik ve ferromanyetik faz düşünülmüştür. Hesaplamalar sonucunda, Ag3 FeTe4 bileşiği için, enerjisel olarak en çok tercih edilen manyetik fazın ferromanyetik faz olduğu anlaşılmıştır. Daha sonra, iyi optimize edilmiş yapısal parametreler ve atomik pozisyonlar ferromanyetik faz için elde edilmiştir. Bu ferromanyetik sistemin, elektronik bant yapısında, spin-aşağı durumunda 0.297 eV’lik bir bant boşluğu gözlemlenmesi sebebiyle, yarı metalik bir davranış göstermektedir. Ayrıca, bu bileşik, tüm farklı tip manyetik fazlar için hesaplanan negatif oluşum entalpi değerleri nedeniyle termodinamik kararlılığa ve yapısal sentezlenebilirliğe sahiptir. Ek olarak, elastik sabitler Born Huang kriterlerini sağlaması sebebiyle mekanik olarak da kararlıdır

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