First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4
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) w...
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| Format: | Article |
| Language: | English |
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Suleyman Demirel University
2020-11-01
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| Series: | Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/754638 |
| _version_ | 1797917536376848384 |
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| author | Aytaç Erkişi Gokhan Surucu |
| author_facet | Aytaç Erkişi Gokhan Surucu |
| author_sort | Aytaç Erkişi |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T13:14:40Z |
| format | Article |
| id | doaj.art-6bd839a312cf4389bba5d5a4c47b49a7 |
| institution | Directory Open Access Journal |
| issn | 1306-7575 |
| language | English |
| last_indexed | 2024-04-10T13:14:40Z |
| publishDate | 2020-11-01 |
| publisher | Suleyman Demirel University |
| record_format | Article |
| series | Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi |
| spelling | doaj.art-6bd839a312cf4389bba5d5a4c47b49a72023-02-15T16:12:27ZengSuleyman Demirel UniversitySüleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi1306-75752020-11-0115220321210.29233/sdufeffd.7546381113First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4Aytaç Erkişi0Gokhan Surucu1PAMUKKALE ÜNİVERSİTESİAHİ EVRAN ÜNİVERSİTESİThis 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.https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/754638semiconductorantiferromagnetferromagnetdensity functional theorychalcogenide |
| spellingShingle | Aytaç Erkişi Gokhan Surucu First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi semiconductor antiferromagnet ferromagnet density functional theory chalcogenide |
| title | First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 |
| title_full | First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 |
| title_fullStr | First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 |
| title_full_unstemmed | First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 |
| title_short | First-Principles Study on Magnetic Nature and Electronic Behavior of Silver-Based Sulfide: Ag3MnS4 |
| title_sort | first principles study on magnetic nature and electronic behavior of silver based sulfide ag3mns4 |
| topic | semiconductor antiferromagnet ferromagnet density functional theory chalcogenide |
| url | https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/754638 |
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