Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods
This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn (X=P, As and Sb) compounds for the most stable magnetic order which is A-type antiferromagnetic. The related systems are comforming 215 space number with P-43m space group which is simple cubic crystal structure....
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| Format: | Article |
| Language: | English |
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Sakarya University
2024-04-01
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| Series: | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
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| Online Access: | https://dergipark.org.tr/tr/download/article-file/3316576 |
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| author | Aytaç Erkişi Buğra Yıldız |
| author_facet | Aytaç Erkişi Buğra Yıldız |
| author_sort | Aytaç Erkişi |
| collection | DOAJ |
| description | This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn (X=P, As and Sb) compounds for the most stable magnetic order which is A-type antiferromagnetic. The related systems are comforming 215 space number with P-43m space group which is simple cubic crystal structure. The computations in this research have been done within the framework of Density Functional Theory. The calculations utilized Perdew-Burke-Ernzerhof type correlation functionals within the meta-generalized gradient approximation. For considered four different type magnetic orders, the visualized volume-energy plots and the calculated formation energy values imply that the magnetic nature of these compositions is A-type antiferromagnetic. Besides, the investigated electronic natures in the detected stable magnetic phase of these systems are semiconductor since the band gaps were observed in their electronic band structures and density of states (Eg = 0.36 eV for Al4P3Mn, Eg = 0.33 eV for Al4As3Mn, and Eg = 0.18 eV for Al4Sb3Mn). |
| format | Article |
| id | doaj-art-f2bc6bdda7a349b19ffc0f256d7c5e97 |
| institution | Kabale University |
| issn | 2147-835X |
| language | English |
| publishDate | 2024-04-01 |
| publisher | Sakarya University |
| record_format | Article |
| series | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| spelling | doaj-art-f2bc6bdda7a349b19ffc0f256d7c5e972024-12-23T08:17:25ZengSakarya UniversitySakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi2147-835X2024-04-0128232633210.16984/saufenbilder.133968528Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation MethodsAytaç Erkişi0https://orcid.org/0000-0001-7995-7590Buğra Yıldız1https://orcid.org/0000-0002-0080-7096PAMUKKALE UNIVERSITYHACETTEPE UNIVERSITYThis research reports the electronic characteristics of ternary aluminium-based Al4X3Mn (X=P, As and Sb) compounds for the most stable magnetic order which is A-type antiferromagnetic. The related systems are comforming 215 space number with P-43m space group which is simple cubic crystal structure. The computations in this research have been done within the framework of Density Functional Theory. The calculations utilized Perdew-Burke-Ernzerhof type correlation functionals within the meta-generalized gradient approximation. For considered four different type magnetic orders, the visualized volume-energy plots and the calculated formation energy values imply that the magnetic nature of these compositions is A-type antiferromagnetic. Besides, the investigated electronic natures in the detected stable magnetic phase of these systems are semiconductor since the band gaps were observed in their electronic band structures and density of states (Eg = 0.36 eV for Al4P3Mn, Eg = 0.33 eV for Al4As3Mn, and Eg = 0.18 eV for Al4Sb3Mn).https://dergipark.org.tr/tr/download/article-file/3316576density functional theoryab-initio simulation methodssemiconductor |
| spellingShingle | Aytaç Erkişi Buğra Yıldız Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi density functional theory ab-initio simulation methods semiconductor |
| title | Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods |
| title_full | Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods |
| title_fullStr | Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods |
| title_full_unstemmed | Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods |
| title_short | Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods |
| title_sort | semiconducting characteristic of antiferromagnetic al4x3mn x p as and sb compounds with ab initio simulation methods |
| topic | density functional theory ab-initio simulation methods semiconductor |
| url | https://dergipark.org.tr/tr/download/article-file/3316576 |
| work_keys_str_mv | AT aytacerkisi semiconductingcharacteristicofantiferromagnetical4x3mnxpasandsbcompoundswithabinitiosimulationmethods AT bugrayıldız semiconductingcharacteristicofantiferromagnetical4x3mnxpasandsbcompoundswithabinitiosimulationmethods |