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

Date

2020-11-01

Author

Erkişi, Aytaç
Sürücü, Gökhan

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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.

URI

https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/754638
https://hdl.handle.net/11511/89078

Journal

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

DOI

https://doi.org/10.29233/sdufeffd.754638

Collections

Department of Physics, Article

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Citation Formats

A. Erkişi and G. Sürücü, “First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4,” Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, pp. 203–212, 2020, Accessed: 00, 2021. [Online]. Available: https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/754638.