First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors
<p>We have studied the electronic structures and magnetic properties of Fe-doped AlN by first-principles calculations within density functional theory. The calculated results show that AlN crystals doped by double Fe atoms display ferromagnetic properties, and the total magnetic moment is 10.0...
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| Format: | Article |
| Language: | English |
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Kaunas University of Technology
2016-11-01
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| Series: | Medžiagotyra |
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| Online Access: | http://matsc.ktu.lt/index.php/MatSc/article/view/10750 |
| _version_ | 1818410589347643392 |
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| author | Honglei WU Baisheng XU Ruisheng ZHENG Zheng YAN |
| author_facet | Honglei WU Baisheng XU Ruisheng ZHENG Zheng YAN |
| author_sort | Honglei WU |
| collection | DOAJ |
| description | <p>We have studied the electronic structures and magnetic properties of Fe-doped AlN by first-principles calculations within density functional theory. The calculated results show that AlN crystals doped by double Fe atoms display ferromagnetic properties, and the total magnetic moment is 10.0 µB per 72-atom supercell (3 × 3 × 2). The calculated energy differences between the antiferromagnetic (AFM) and ferromagnetic (FM) phases are 207 meV, which means FM state is a stable state. It is also found that the 3d-states of Fe dopants and the 2p-states of N atoms bonding to Fe dopants are the main contributors to the density of states at the Fermi level.</p><p>DOI: <a href="http://dx.doi.org/10.5755/j01.ms.22.4.10750">http://dx.doi.org/10.5755/j01.ms.22.4.10750</a></p> |
| first_indexed | 2024-12-14T10:17:55Z |
| format | Article |
| id | doaj.art-1ca47a3bd2ba4cfb9cd95e9064e9bba0 |
| institution | Directory Open Access Journal |
| issn | 1392-1320 2029-7289 |
| language | English |
| last_indexed | 2024-12-14T10:17:55Z |
| publishDate | 2016-11-01 |
| publisher | Kaunas University of Technology |
| record_format | Article |
| series | Medžiagotyra |
| spelling | doaj.art-1ca47a3bd2ba4cfb9cd95e9064e9bba02022-12-21T23:06:43ZengKaunas University of TechnologyMedžiagotyra1392-13202029-72892016-11-0122447247510.5755/j01.ms.22.4.107507763First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic SemiconductorsHonglei WUBaisheng XURuisheng ZHENGZheng YAN<p>We have studied the electronic structures and magnetic properties of Fe-doped AlN by first-principles calculations within density functional theory. The calculated results show that AlN crystals doped by double Fe atoms display ferromagnetic properties, and the total magnetic moment is 10.0 µB per 72-atom supercell (3 × 3 × 2). The calculated energy differences between the antiferromagnetic (AFM) and ferromagnetic (FM) phases are 207 meV, which means FM state is a stable state. It is also found that the 3d-states of Fe dopants and the 2p-states of N atoms bonding to Fe dopants are the main contributors to the density of states at the Fermi level.</p><p>DOI: <a href="http://dx.doi.org/10.5755/j01.ms.22.4.10750">http://dx.doi.org/10.5755/j01.ms.22.4.10750</a></p>http://matsc.ktu.lt/index.php/MatSc/article/view/10750first-principles, AlN, doping, magnetism, structure |
| spellingShingle | Honglei WU Baisheng XU Ruisheng ZHENG Zheng YAN First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors Medžiagotyra first-principles, AlN, doping, magnetism, structure |
| title | First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors |
| title_full | First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors |
| title_fullStr | First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors |
| title_full_unstemmed | First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors |
| title_short | First-principle Studies on Ferromagnetism of Fe-doped AlN Diluted Magnetic Semiconductors |
| title_sort | first principle studies on ferromagnetism of fe doped aln diluted magnetic semiconductors |
| topic | first-principles, AlN, doping, magnetism, structure |
| url | http://matsc.ktu.lt/index.php/MatSc/article/view/10750 |
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