Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study
Due to the potential applications of transition metal nitrides in modern electronic and spintronic devices, we have systematically studied the magnetic properties of <i>δ</i>-MoN induced by the Mn dopant, with the goal of identifying the origin of magnetism and figuring out the magnetic...
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MDPI AG
2022-02-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/5/747 |
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| author | Keda Wang Jing Yu Caixia Chi Guiling Zhang |
| author_facet | Keda Wang Jing Yu Caixia Chi Guiling Zhang |
| author_sort | Keda Wang |
| collection | DOAJ |
| description | Due to the potential applications of transition metal nitrides in modern electronic and spintronic devices, we have systematically studied the magnetic properties of <i>δ</i>-MoN induced by the Mn dopant, with the goal of identifying the origin of magnetism and figuring out the magnetic coupling mechanism between the Mn dopants. Based on the density functional theory, one Mn atom doped at different Mo sites (2<i>a</i> and 6<i>c</i> in the International Tables) in the unit cell of <i>δ</i>-MoN was firstly studied. It was found that the Mn dopant located at the 2<i>a</i> or 6<i>c</i> site leads to significant spin splitting of the density of states, suggesting that the Mn doping induces magnetism in <i>δ</i>-MoN. The calculations were then extended to a 2 × 1 × 2 supercell, which contains two impurity Mn atoms. Detailed analysis reveals that the different couplings of the Mn–Mn pair cannot be simply attributed to the different Mn–Mn distances but are closely related to the electronic processes that take place in the segment (–N– or –N–Mo–N–) that connects two Mn dopants. The mechanisms responsible for the FM/AFM coupling of the Mn–Mn pairs are the superexchange and the <i>p</i>–<i>d</i> exchange mediated by the N atoms, and the <i>d</i>–<i>d</i> coupling between the host Mo atom and the Mn dopant. |
| first_indexed | 2024-03-09T20:28:10Z |
| format | Article |
| id | doaj.art-5a0697d6ca874861a1d085b41c247aa1 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T20:28:10Z |
| publishDate | 2022-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-5a0697d6ca874861a1d085b41c247aa12023-11-23T23:29:32ZengMDPI AGNanomaterials2079-49912022-02-0112574710.3390/nano12050747Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory StudyKeda Wang0Jing Yu1Caixia Chi2Guiling Zhang3College of Food and Pharmaceutical Engineering, Suihua University, Suihua 152061, ChinaCollege of Food and Pharmaceutical Engineering, Suihua University, Suihua 152061, ChinaCollege of Food and Pharmaceutical Engineering, Suihua University, Suihua 152061, ChinaCollege of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaDue to the potential applications of transition metal nitrides in modern electronic and spintronic devices, we have systematically studied the magnetic properties of <i>δ</i>-MoN induced by the Mn dopant, with the goal of identifying the origin of magnetism and figuring out the magnetic coupling mechanism between the Mn dopants. Based on the density functional theory, one Mn atom doped at different Mo sites (2<i>a</i> and 6<i>c</i> in the International Tables) in the unit cell of <i>δ</i>-MoN was firstly studied. It was found that the Mn dopant located at the 2<i>a</i> or 6<i>c</i> site leads to significant spin splitting of the density of states, suggesting that the Mn doping induces magnetism in <i>δ</i>-MoN. The calculations were then extended to a 2 × 1 × 2 supercell, which contains two impurity Mn atoms. Detailed analysis reveals that the different couplings of the Mn–Mn pair cannot be simply attributed to the different Mn–Mn distances but are closely related to the electronic processes that take place in the segment (–N– or –N–Mo–N–) that connects two Mn dopants. The mechanisms responsible for the FM/AFM coupling of the Mn–Mn pairs are the superexchange and the <i>p</i>–<i>d</i> exchange mediated by the N atoms, and the <i>d</i>–<i>d</i> coupling between the host Mo atom and the Mn dopant.https://www.mdpi.com/2079-4991/12/5/747Mn-doped<i>δ</i>-MoNmagnetic propertiestheoretical study |
| spellingShingle | Keda Wang Jing Yu Caixia Chi Guiling Zhang Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study Nanomaterials Mn-doped <i>δ</i>-MoN magnetic properties theoretical study |
| title | Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study |
| title_full | Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study |
| title_fullStr | Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study |
| title_full_unstemmed | Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study |
| title_short | Magnetic Properties in Mn-Doped <i>δ</i>-MoN: A Systematic Density Functional Theory Study |
| title_sort | magnetic properties in mn doped i δ i mon a systematic density functional theory study |
| topic | Mn-doped <i>δ</i>-MoN magnetic properties theoretical study |
| url | https://www.mdpi.com/2079-4991/12/5/747 |
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