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

Yıl 2022, Cilt 13, Sayı 3, 541 - 549, 30.09.2022
https://doi.org/10.24012/dumf.1147619

Öz

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.

Kaynakça

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

Yıl 2022, Cilt 13, Sayı 3, 541 - 549, 30.09.2022
https://doi.org/10.24012/dumf.1147619

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.

Kaynakça

  • [1] I. Efthimiopoulos et al., “Structural transition in the magnetoelectric spinel under pressure,” Phys. Rev. B, vol. 93, no. 17, p. 174103, May 2016, doi: 10.1103/PhysRevB.93.174103.
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  • [3] H. Sims, K. Ramasamy, W. H. Butler, and A. Gupta, “Electronic structure of magnetic semiconductor CdCr 2 Te 4 : A possible spin-dependent symmetry filter,” Appl. Phys. Lett., vol. 103, no. 19, p. 192402, Nov. 2013, doi: 10.1063/1.4827818.
  • [4] A. Erkişi, “Ab Initio Study on Electronic and Elastic Properties of AgCr 2 S 4,” Acta Phys. Pol. A, vol. 140, no. 3, pp. 243–251, Sep. 2021, doi: 10.12693/APhysPolA.140.243.
  • [5] A. Erkisi, B. Yildiz, X. Wang, M. Isik, Y. Ozcan, and G. Surucu, “The investigation of electronic nature and mechanical properties under spin effects for new half-metallic ferromagnetic chalcogenides Ag3CrX4 (X = S, Se, and Te),” J. Magn. Magn. Mater., vol. 519, p. 167482, Feb. 2021, doi: 10.1016/j.jmmm.2020.167482.
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Ayrıntılar

Birincil Dil İngilizce
Konular Mühendislik, Ortak Disiplinler
Bölüm Makaleler
Yazarlar

Buğra YILDIZ> (Sorumlu Yazar)
HACETTEPE UNIVERSITY
0000-0002-0080-7096
Türkiye


Aytaç ERKİŞİ>
PAMUKKALE UNIVERSITY
0000-0001-7995-7590
Türkiye

Erken Görünüm Tarihi 30 Eylül 2022
Yayımlanma Tarihi 30 Eylül 2022
Yayınlandığı Sayı Yıl 2022, Cilt 13, Sayı 3

Kaynak Göster

IEEE B. Yıldız ve A. Erkişi , "Electronic Behavior and Optical Properties of New Ferromagnetic Silver-Based Sulfo-spinel: AgV2S4", Dicle Üniversitesi Mühendislik Fakültesi Mühendislik Dergisi, c. 13, sayı. 3, ss. 541-549, Eyl. 2022, doi:10.24012/dumf.1147619
DUJE tarafından yayınlanan tüm makaleler, Creative Commons Atıf 4.0 Uluslararası Lisansı ile lisanslanmıştır. Bu, orijinal eser ve kaynağın uygun şekilde belirtilmesi koşuluyla, herkesin eseri kopyalamasına, yeniden dağıtmasına, yeniden düzenlemesine, iletmesine ve uyarlamasına izin verir. 24456