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

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 G...

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Autores principales:	Aytaç Erkişi, Gokhan Surucu
Formato:	article
Lenguaje:	EN TR
Publicado:	Suleyman Demirel University 2021
Materias:	half-metallic ferromagnet density functional theory chalcogenide mechanical properties Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/24bc5b21f506490cbc99717d4c762180
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spelling	oai:doaj.org-article:24bc5b21f506490cbc99717d4c7621802021-11-26T09:49:19ZA Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se41306-757510.29233/sdufeffd.944116https://doaj.org/article/24bc5b21f506490cbc99717d4c7621802021-11-01T00:00:00Zhttps://dergipark.org.tr/tr/pub/sdufeffd/issue/65893/944116https://doaj.org/toc/1306-7575In 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.Aytaç ErkişiGokhan SurucuSuleyman Demirel Universityarticlehalf-metallicferromagnetdensity functional theorychalcogenidemechanical propertiesScience (General)Q1-390ENTRSüleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, Vol 16, Iss 2, Pp 339-348 (2021)
institution	DOAJ
collection	DOAJ
language	EN TR
topic	half-metallic ferromagnet density functional theory chalcogenide mechanical properties Science (General) Q1-390
spellingShingle	half-metallic ferromagnet density functional theory chalcogenide mechanical properties Science (General) Q1-390 Aytaç Erkişi Gokhan Surucu A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
description	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.
format	article
author	Aytaç Erkişi Gokhan Surucu
author_facet	Aytaç Erkişi Gokhan Surucu
author_sort	Aytaç Erkişi
title	A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
title_short	A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
title_full	A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
title_fullStr	A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
title_full_unstemmed	A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4
title_sort	theoretical study on electronic behavior and mechanical properties of ferromagnetic manganese selenide: agmn2se4
publisher	Suleyman Demirel University
publishDate	2021
url	https://doaj.org/article/24bc5b21f506490cbc99717d4c762180
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A Theoretical Study on Electronic Behavior and Mechanical Properties of Ferromagnetic Manganese Selenide: AgMn2Se4

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