Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods

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Makale detayları

Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods

Yazarlar:

Buğra Yıldız | Aytaç Erkişi

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter | Condensed Matter Physics (Other)

Dergi:

Sakarya University Journal of Science Vol.28 Issue 2, pp.326-332

Belge Tipi:

Makale

Yayın Tarihi:

4/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001315405

pISSN:

2147-835X

Anahtar kelimeler:

Özet:

 This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn XP, 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.

 This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn XP, 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.

 This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn XP, 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.

 This research reports the electronic characteristics of ternary aluminium-based Al4X3Mn XP, 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.

Makale detayları

Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods

Yazarlar:

Buğra Yıldız | Aytaç Erkişi

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter | Condensed Matter Physics (Other)

Dergi:

Sakarya University Journal of Science Vol.28 Issue 2, pp.326-332

Belge Tipi:

Makale

Yayın Tarihi:

4/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001315405

pISSN:

2147-835X

Density Functional Theory

Ab-initio Simulation Methods

Semiconductor

Sayı

Makale detayları

Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods

Yazarlar: Buğra Yıldız | Aytaç Erkişi

Yayıncı: Sakarya University

Ana Başlıklar: Structural Properties of Condensed Matter | Condensed Matter Physics (Other)

Dergi: Sakarya University Journal of Science Vol.28 Issue 2, pp.326-332

Belge Tipi: Makale

Yayın Tarihi: 4/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001315405

pISSN: 2147-835X

Density Functional Theory

Ab-initio Simulation Methods

Semiconductor

Sayı

Yazarlar:

Buğra Yıldız | Aytaç Erkişi

Yayıncı:

Sakarya University

Ana Başlıklar:

Structural Properties of Condensed Matter | Condensed Matter Physics (Other)

Dergi:

Sakarya University Journal of Science Vol.28 Issue 2, pp.326-332

Belge Tipi:

Makale

Yayın Tarihi:

4/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001315405

pISSN:

2147-835X