Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study
Electronic and magnetic properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayers are investigated by means of the first principle calculation. The generalized gradient approximation (GGA) of the density functional theory with...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-03-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/13/3/531 |
| _version_ | 1797612482105180160 |
|---|---|
| author | Shijian Tian Libo Zhang Yuan Liang Ruikuan Xie Li Han Shiqi Lan Aijiang Lu Yan Huang Huaizhong Xing Xiaoshuang Chen |
| author_facet | Shijian Tian Libo Zhang Yuan Liang Ruikuan Xie Li Han Shiqi Lan Aijiang Lu Yan Huang Huaizhong Xing Xiaoshuang Chen |
| author_sort | Shijian Tian |
| collection | DOAJ |
| description | Electronic and magnetic properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayers are investigated by means of the first principle calculation. The generalized gradient approximation (GGA) of the density functional theory with the on-site Coulomb energy U was considered (GGA + U). It is found that the total magnetic moment of a Ga<sub>14</sub>N<sub>16</sub>Gd<sub>2</sub> monolayer is 14 <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></semantics></math></inline-formula> with an antiferromagnetic (AFM) phase. C atom substitutional impurity can effectively change the magnetic state of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayers to ferromagnetic phases (FM), and the magnetic moment increases by 1<inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></semantics></math></inline-formula>/1C. The stable FM phase is due to the p-d coupling orbitals between the C-2p and Gd-5d states. Moreover, Curie temperature (T<sub>C</sub>) close to room temperature (T<sub>R</sub>, 300 K) is observed in the Ga<sub>14</sub>N<sub>16</sub>Gd<sub>2</sub>C<sub>2</sub> monolayer, and the highest value can reach 261.46 K. In addition, the strain effect has a significant positive effect on the <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">T</mi></mrow><mrow><mi mathvariant="normal">C</mi></mrow></msub></mrow></semantics></math></inline-formula> of the Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayer, which is much higher than the <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">T</mi></mrow><mrow><mi mathvariant="normal">R</mi></mrow></msub></mrow></semantics></math></inline-formula>, and the highest value is 525.50 K. This provides an opportunity to further explore the application of two-dimensional magnetic materials in spintronic devices. |
| first_indexed | 2024-03-11T06:42:48Z |
| format | Article |
| id | doaj.art-71d1956a35cc4b9abc04c947d2c0d931 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T06:42:48Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-71d1956a35cc4b9abc04c947d2c0d9312023-11-17T10:30:04ZengMDPI AGCrystals2073-43522023-03-0113353110.3390/cryst13030531Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle StudyShijian Tian0Libo Zhang1Yuan Liang2Ruikuan Xie3Li Han4Shiqi Lan5Aijiang Lu6Yan Huang7Huaizhong Xing8Xiaoshuang Chen9Department of Optoelectronic Science and Engineering, Donghua University, Shanghai 201620, ChinaCollege of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou 310024, ChinaDepartment of Optoelectronic Science and Engineering, Donghua University, Shanghai 201620, ChinaState Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (CAS), Fuzhou 350002, ChinaCollege of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou 310024, ChinaDepartment of Optoelectronic Science and Engineering, Donghua University, Shanghai 201620, ChinaDepartment of Optoelectronic Science and Engineering, Donghua University, Shanghai 201620, ChinaState Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, ChinaDepartment of Optoelectronic Science and Engineering, Donghua University, Shanghai 201620, ChinaState Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, ChinaElectronic and magnetic properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayers are investigated by means of the first principle calculation. The generalized gradient approximation (GGA) of the density functional theory with the on-site Coulomb energy U was considered (GGA + U). It is found that the total magnetic moment of a Ga<sub>14</sub>N<sub>16</sub>Gd<sub>2</sub> monolayer is 14 <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></semantics></math></inline-formula> with an antiferromagnetic (AFM) phase. C atom substitutional impurity can effectively change the magnetic state of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayers to ferromagnetic phases (FM), and the magnetic moment increases by 1<inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></semantics></math></inline-formula>/1C. The stable FM phase is due to the p-d coupling orbitals between the C-2p and Gd-5d states. Moreover, Curie temperature (T<sub>C</sub>) close to room temperature (T<sub>R</sub>, 300 K) is observed in the Ga<sub>14</sub>N<sub>16</sub>Gd<sub>2</sub>C<sub>2</sub> monolayer, and the highest value can reach 261.46 K. In addition, the strain effect has a significant positive effect on the <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">T</mi></mrow><mrow><mi mathvariant="normal">C</mi></mrow></msub></mrow></semantics></math></inline-formula> of the Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> monolayer, which is much higher than the <inline-formula><math display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">T</mi></mrow><mrow><mi mathvariant="normal">R</mi></mrow></msub></mrow></semantics></math></inline-formula>, and the highest value is 525.50 K. This provides an opportunity to further explore the application of two-dimensional magnetic materials in spintronic devices.https://www.mdpi.com/2073-4352/13/3/531density functional theoryGaN:Gd monolayerferromagnetic propertystrain effectp-d coupling |
| spellingShingle | Shijian Tian Libo Zhang Yuan Liang Ruikuan Xie Li Han Shiqi Lan Aijiang Lu Yan Huang Huaizhong Xing Xiaoshuang Chen Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study Crystals density functional theory GaN:Gd monolayer ferromagnetic property strain effect p-d coupling |
| title | Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study |
| title_full | Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study |
| title_fullStr | Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study |
| title_full_unstemmed | Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study |
| title_short | Room Temperature Ferromagnetic Properties of Ga<sub>14</sub>N<sub>16−n</sub>Gd<sub>2</sub>C<sub>n</sub> Monolayers: A First Principle Study |
| title_sort | room temperature ferromagnetic properties of ga sub 14 sub n sub 16 n sub gd sub 2 sub c sub n sub monolayers a first principle study |
| topic | density functional theory GaN:Gd monolayer ferromagnetic property strain effect p-d coupling |
| url | https://www.mdpi.com/2073-4352/13/3/531 |
| work_keys_str_mv | AT shijiantian roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT libozhang roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT yuanliang roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT ruikuanxie roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT lihan roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT shiqilan roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT aijianglu roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT yanhuang roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT huaizhongxing roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy AT xiaoshuangchen roomtemperatureferromagneticpropertiesofgasub14subnsub16nsubgdsub2subcsubnsubmonolayersafirstprinciplestudy |