Yeni Ferromanyetik Gümüş Bazlı Sulfo-spinelin (AgV2S4) Elektronik Davranışı ve Optik Özellikleri

Öz

Bu çalışmada, yüzey merkezli kübik yapıya (FCC) sahip yeni bir gümüş bazlı sülfo-spinel vanadyum sisteminin (AgV2S4) ilgi çekici özellikleri incelenmiştir. Sistemin manyetik doğası, elektronik davranışları ve optik özellikleri ayrıntılı bir şekilde ortaya konmuştur. Hesaplamalar, Yoğunluk Fonksiyonel Teorisi (DFT) altında genelleştirilmiş gradyan yaklaşımı (GGA) kullanılarak yapılmıştır. Wyckoff pozisyonları optimizasyon ile elde edildikten sonra, bu spinel malzemenin üç farklı manyetik faz için elde edilen enerji-hacim eğrileri ve hesaplanan kohezyon enerjileri ile ferromanyetik bir yapıya sahip olduğuna karar verilmiştir. Ayrıca, sistemin bağlanma karakteristiğini ve elektronik davranışını ayrıntılı bir şekilde anlayabilmek için, spin polarize elektronik bant yapıları ve durum yoğunlukları hesaplanmıştır. Bu hesaplamalar sonucunda spin aşağı kanalında 0,41 eV’luk küçük bir bant genişliği olduğu gözlemlenmiştir, bu sebeple sistemin yarı metalik bir karakteristiğe sahip olduğu anlaşılmaktadır. Son olarak, bazı optik özellikleri değerlendirmek için frekansa bağlı kompleks dielektrik fonksiyonlar hesaplanmıştır. Daha sonra dielektrik fonksiyonun reel ve sanal kısımları kullanılarak bazı optik özellikler araştırılmıştır.

Anahtar Kelimeler

• yarı metal
• ab-initio hesaplamaları
• elektronik band yapısı
• sulfo-spinel
• yoğunluk fonksiyoneli teorisi

Electronic Behavior and Optical Properties of New Ferromagnetic Silver-Based Sulfo-spinel: AgV2S4

Abstract

This study reports the intriguing properties of a novel ternary silver-based sulfo-spinel vanadium system (AgV2S4) having a face centered cubic structure (FCC). The magnetic nature, electronic behavior and optical properties of this system are revealed. The calculations were performed with spin-effect and by using generalized gradient approximation (GGA) under Density Functional Theory (DFT). After obtaining the optimized Wyckoff positions for the atoms in the crystal structure of this composition, it was decided that this spinel material has ferromagnetic nature in view of the energy-volume curves obtained for three different magnetic phases and of the calculated cohesive energies. Furthermore, the spin-polarized electronic band structure with the orbital projected density of electronic states was calculated within first principles to investigate its electronic behavior and bonding characteristic in detail. The observed small band gap in minority spin channel is Eg = 0.41 eV, so its electronic band structure imply that this system has half-metallic character. Finally, to evaluate some optical features, frequency dependent complex dielectric functions were calculated. Then, some optical properties were investigated by using the real and imaginary parts of the dielectric function.

Keywords

• Half-metallic
• ab initio calculations
• electronic band structure
• sulfo-spinel
• density functional theory.

Kaynakça

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