A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4

SÜRÜCÜ, Gökhan; Erkişi, Aytaç

doi:10.29233/sdufeffd.944116

A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4

Aytac ERKİSİ, (Pamukkale Üniversitesi, Fizik Bölümü, Denizli, Türkiye)

Gökhan SÜRÜCÜ (Orta Doğu Teknik Üniversitesi, Fizik Bölümü, Ankara, Türkiye)

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

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Yıl: 2021 Cilt: 16 Sayı: 2 Sayfa Aralığı: 339 - 348 Metin Dili: İngilizce DOI: 10.29233/sdufeffd.944116 İndeks Tarihi: 29-07-2022

A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4

Öz:

In this study, the electronic behavior and mechanical properties of the ferromagnetic chalcospinel manganese-based selenide (AgMn2Se4) which crystallized in face centered cubic structure with space group Fd3 ̅m and space number 227, were investigated. All ab initio calculations were carried out by Generalized Gradient Approximation (GGA) under spin polarization. For this composition, three different type magnetic orders were considered to detect the most stable magnetic character. For the given composition, the results of the computations indicate its ferromagnetic nature since this compound has a lower ground state energy in this magnetic order than in other magnetic phases. After determining the most energetically stable magnetic phase, the electronic behavior in this magnetic arrangement was examined. The observed electronic band structure under spin polarization of this compound shows that this selenide system is almost half-metallic material due to having small band gap (Eg = 0.09 eV) in the minority spin state. In addition, the mechanical stability was determined with the help of elastic constants which were also employed to determine the mechanical characteristics of this compound.

Anahtar Kelime: Chalcogenide Density functional theory Ferromagnet mechanical properties Half-metallic

Ferromanyetik Manganez Selenyumun Elektronik Davranışı ve Mekaniksel Özellikleri Üzerine Teorik Bir Çalışma: AgMn2Se4

Öz:

Bu çalışmada Fd3 ̅m uzay grubu ve 227 uzay numarası ile yüz merkezli kübik yapıda kristalleşen ferromanyetik kalgospinel manganez bazlı selenidin (AgMn2Se4) elektronik davranışı ve mekanik özellikleri incelenmiştir. Tüm başlangıç hesaplamaları, spin polarizasyonu altında Genelleştirilmiş Gradient Yaklaşımı (GGY) ile gerçekleştirildi. Söz konusu kompozisyon için hesaplamaların sonuçları onun ferromanyetik doğasına işaret etmektedir çünkü bu bileşik bu manyetik düzende diğer manyetik fazlarda olduğundan daha düşük taban durumu enerjisine sahiptir. Enerjitik olarak en kararlı manyetik faz tespit edildikten sonra bu manyetik düzendeki elektronik davranış incelenmiştir. Bu bileşiğin spin polarizasyon altında gözlenen elektronik bant yapısı azınlık spin durumunda küçük bir bant aralığına (Eb = 0.09 eV) sahip olması nedeniyle bu selenid sistemin neredeyse yarı-metalik bir malzeme olduğunu göstermektedir. Ek olarak, elastik sabitlerden yararlanılarak mekaniksel kararlılık belirlenmiş ve bu sabitler kullanılarak bu bileşiğin mekaniksel özellikleri elde edilmiştir.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	Erkişi A, SÜRÜCÜ G (2021). A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. , 339 - 348. 10.29233/sdufeffd.944116
Chicago	Erkişi Aytaç,SÜRÜCÜ Gökhan A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. (2021): 339 - 348. 10.29233/sdufeffd.944116
MLA	Erkişi Aytaç,SÜRÜCÜ Gökhan A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. , 2021, ss.339 - 348. 10.29233/sdufeffd.944116
AMA	Erkişi A,SÜRÜCÜ G A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. . 2021; 339 - 348. 10.29233/sdufeffd.944116
Vancouver	Erkişi A,SÜRÜCÜ G A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. . 2021; 339 - 348. 10.29233/sdufeffd.944116
IEEE	Erkişi A,SÜRÜCÜ G "A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4." , ss.339 - 348, 2021. 10.29233/sdufeffd.944116
ISNAD	Erkişi, Aytaç - SÜRÜCÜ, Gökhan. "A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4". (2021), 339-348. https://doi.org/10.29233/sdufeffd.944116

APA	Erkişi A, SÜRÜCÜ G (2021). A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, 16(2), 339 - 348. 10.29233/sdufeffd.944116
Chicago	Erkişi Aytaç,SÜRÜCÜ Gökhan A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 16, no.2 (2021): 339 - 348. 10.29233/sdufeffd.944116
MLA	Erkişi Aytaç,SÜRÜCÜ Gökhan A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, vol.16, no.2, 2021, ss.339 - 348. 10.29233/sdufeffd.944116
AMA	Erkişi A,SÜRÜCÜ G A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi. 2021; 16(2): 339 - 348. 10.29233/sdufeffd.944116
Vancouver	Erkişi A,SÜRÜCÜ G A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi. 2021; 16(2): 339 - 348. 10.29233/sdufeffd.944116
IEEE	Erkişi A,SÜRÜCÜ G "A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4." Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, 16, ss.339 - 348, 2021. 10.29233/sdufeffd.944116
ISNAD	Erkişi, Aytaç - SÜRÜCÜ, Gökhan. "A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 16/2 (2021), 339-348. https://doi.org/10.29233/sdufeffd.944116