Gümüş-Tabanlı Sülfürün Manyetik Doğası ve Elektronik Davranışı Üzerine İlk-İlkeler Çalışması: Ag3MnS4

Bu araştırma, boşluk grubu P4 ̅3m ve boşluk sayısı 215 ile sülvanit tipi kristal yapısında kristalize olan üçlü gümüş bazlı sülfidin (Ag3MnS4) elektronik ve manyetik karakteri ile ilgilidir. Bahsedilen özellikler Yoğunluk Fonksiyonel Teorisi (YFT) altında spin etkisi ile Genelleştirilmiş Gradyan Yaklaşımı (GGY) ile incelenmiştir. Bu sistem için uygun manyetik düzeni araştırmak için dört farklı manyetik faz düşünülmüştür. Hesaplamaların bir sonucu olarak, Ag3MnS4 bileşiği için, enerjisel olarak en çok tercih edilen manyetik düzenin A-tipi antiferromanyetik olduğu anlaşılmıştır. İyi optimize edilmiş yapısal parametreler ve uygun manyetik düzendeki relax edilen atomik pozisyonlar elde edildikten sonra, her iki spin durumunda da küçük bir direkt bant boşluğunun (Eb = 0.325 eV) gözlenmesi nedeniyle yarı iletken davranış gösteren bu antiferromanyetik sistemin elektronik özelliği araştırılmıştır. Ayrıca, bu bileşik, tüm farklı tip manyetik fazlar için hesaplanan negatif oluşum enerji değerleri nedeniyle termodinamik kararlılığa ve yapısal sentezlenebilirliğe sahiptir.

Anahtar Kelimeler:

Yarıiletken, Antiferromanyetik, Ferromanyetik, Yoğunluk Fonksiyonel Teorisi, Kalgonit

First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4

This investigation is about the electronic and magnetic character of the ternary silver-based sulfide (Ag3MnS4) crystallized in sulvanite type crystal structure with space group P4 ̅3m and space number 215. The mentioned characteristics has been examined by Generalized Gradient Approximation (GGA) with spin effect under Density Functional Theory (DFT). Four different magnetic phases have been considered to investigate the proper magnetic order for this system. As a result of calculations, it has been understood that, for Ag3MnS4 compound, the energetically most favored magnetic order is A-type antiferromagnetic. After the well-optimized structural parameters and relaxed atomic positions in its suitable magnetic order have been obtained, the electronic characteristic of this antiferromagnet system indicating semiconducting behavior due to the observed a small direct band gap (Eg = 0.325 eV) in both spin states, has been investigated. Also, this compound has thermodynamic stability and structural synthesizability due to its calculated negative formation energy values for all different type magnetic phases.

Keywords:

Semiconductor, Antiferromagnet, Ferromagnet, Density functional theory, Chalcogenide,

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