{"title":"掺镍二维 Fe5GeTe2 中超越室温的结构畸变和动态电子相关驱动的增强铁磁性","authors":"Sukanya Ghosh, Soheil Ershadrad, Biplab Sanyal","doi":"10.1088/2053-1583/ad3b10","DOIUrl":null,"url":null,"abstract":"Achieving beyond room-temperature ferromagnetism in two-dimensional (2D) magnets is immensely desirable for spintronic applications. Fe<sub>5</sub>GeTe<sub>2</sub> is an exceptional van der Waals metallic ferromagnet due to its tunable physical properties and relatively higher Curie temperature (<inline-formula>\n<tex-math><?CDATA $T_\\mathrm{C}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\"normal\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula>) than other 2D magnets. Using density functional theory combined with dynamical electron correlation and Monte Carlo simulations, we find the <inline-formula>\n<tex-math><?CDATA $T_\\mathrm{C}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\"normal\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula> of (Fe<inline-formula>\n<tex-math><?CDATA $_{1-\\delta}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi></mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn3.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula>Ni<inline-formula>\n<tex-math><?CDATA $_{\\delta})_{5}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi></mml:mi><mml:mrow><mml:mi>δ</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mo stretchy=\"false\">)</mml:mo><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn4.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula>GeTe<sub>2</sub> monolayer can increase up to ∼400 K at <inline-formula>\n<tex-math><?CDATA $\\delta \\sim 0.20$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:mi>δ</mml:mi><mml:mo>∼</mml:mo><mml:mn>0.20</mml:mn></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn5.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula> (<italic toggle=\"yes\">δ</italic>: fractional occupation). Two specific Fe sublattices are identified to be the most energetically preferred sites to host Ni. Exchange interactions between particular Fe pairs play a dominating role in controlling <inline-formula>\n<tex-math><?CDATA $T_\\mathrm{C}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\"normal\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3b10ieqn6.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula>, influenced by the dopant-induced structural distortions. Dynamical electron correlation induces site- and orbital-specific quasi-particle mass of Fe-<italic toggle=\"yes\">d</italic> states with varying Ni concentrations. This work provides fundamental insights into 2D magnetism as an interplay of structural and electronic aspects and would guide to tailoring exciting magnetic phenomena in similar systems.","PeriodicalId":6812,"journal":{"name":"2D Materials","volume":"63 1","pages":""},"PeriodicalIF":4.5000,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural distortion and dynamical electron correlation driven enhanced ferromagnetism in Ni-doped two-dimensional Fe5GeTe2 beyond room temperature\",\"authors\":\"Sukanya Ghosh, Soheil Ershadrad, Biplab Sanyal\",\"doi\":\"10.1088/2053-1583/ad3b10\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Achieving beyond room-temperature ferromagnetism in two-dimensional (2D) magnets is immensely desirable for spintronic applications. Fe<sub>5</sub>GeTe<sub>2</sub> is an exceptional van der Waals metallic ferromagnet due to its tunable physical properties and relatively higher Curie temperature (<inline-formula>\\n<tex-math><?CDATA $T_\\\\mathrm{C}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\\\"normal\\\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn1.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula>) than other 2D magnets. Using density functional theory combined with dynamical electron correlation and Monte Carlo simulations, we find the <inline-formula>\\n<tex-math><?CDATA $T_\\\\mathrm{C}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\\\"normal\\\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn2.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula> of (Fe<inline-formula>\\n<tex-math><?CDATA $_{1-\\\\delta}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi></mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn3.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula>Ni<inline-formula>\\n<tex-math><?CDATA $_{\\\\delta})_{5}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi></mml:mi><mml:mrow><mml:mi>δ</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mo stretchy=\\\"false\\\">)</mml:mo><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn4.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula>GeTe<sub>2</sub> monolayer can increase up to ∼400 K at <inline-formula>\\n<tex-math><?CDATA $\\\\delta \\\\sim 0.20$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:mi>δ</mml:mi><mml:mo>∼</mml:mo><mml:mn>0.20</mml:mn></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn5.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula> (<italic toggle=\\\"yes\\\">δ</italic>: fractional occupation). Two specific Fe sublattices are identified to be the most energetically preferred sites to host Ni. Exchange interactions between particular Fe pairs play a dominating role in controlling <inline-formula>\\n<tex-math><?CDATA $T_\\\\mathrm{C}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi>T</mml:mi><mml:mrow><mml:mi mathvariant=\\\"normal\\\">C</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3b10ieqn6.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula>, influenced by the dopant-induced structural distortions. Dynamical electron correlation induces site- and orbital-specific quasi-particle mass of Fe-<italic toggle=\\\"yes\\\">d</italic> states with varying Ni concentrations. This work provides fundamental insights into 2D magnetism as an interplay of structural and electronic aspects and would guide to tailoring exciting magnetic phenomena in similar systems.\",\"PeriodicalId\":6812,\"journal\":{\"name\":\"2D Materials\",\"volume\":\"63 1\",\"pages\":\"\"},\"PeriodicalIF\":4.5000,\"publicationDate\":\"2024-04-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2D Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1088/2053-1583/ad3b10\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2D Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1088/2053-1583/ad3b10","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Structural distortion and dynamical electron correlation driven enhanced ferromagnetism in Ni-doped two-dimensional Fe5GeTe2 beyond room temperature
Achieving beyond room-temperature ferromagnetism in two-dimensional (2D) magnets is immensely desirable for spintronic applications. Fe5GeTe2 is an exceptional van der Waals metallic ferromagnet due to its tunable physical properties and relatively higher Curie temperature (TC) than other 2D magnets. Using density functional theory combined with dynamical electron correlation and Monte Carlo simulations, we find the TC of (Fe1−δNiδ)5GeTe2 monolayer can increase up to ∼400 K at δ∼0.20 (δ: fractional occupation). Two specific Fe sublattices are identified to be the most energetically preferred sites to host Ni. Exchange interactions between particular Fe pairs play a dominating role in controlling TC, influenced by the dopant-induced structural distortions. Dynamical electron correlation induces site- and orbital-specific quasi-particle mass of Fe-d states with varying Ni concentrations. This work provides fundamental insights into 2D magnetism as an interplay of structural and electronic aspects and would guide to tailoring exciting magnetic phenomena in similar systems.
期刊介绍：
2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.
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