{"title":"三卤化钒中的对称破缺","authors":"Luigi Camerano, Gianni Profeta","doi":"10.1088/2053-1583/ad3137","DOIUrl":null,"url":null,"abstract":"In the light of new experimental evidence we study the insulating ground state of the <inline-formula>\n<tex-math><?CDATA $3d^2$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:mn>3</mml:mn><mml:msup><mml:mi>d</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3137ieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula>-transition metal trihalides V<italic toggle=\"yes\">X</italic>\n<sub>3</sub> (<italic toggle=\"yes\">X</italic> = Cl, I). Based on density functional theory with the Hubbard correction we systematically show how these systems host multiple metastable states characterised by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site <italic toggle=\"yes\">d</italic> density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the <inline-formula>\n<tex-math><?CDATA $a_{1g}$?></tex-math>\n<mml:math overflow=\"scroll\"><mml:mrow><mml:msub><mml:mi>a</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mi>g</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\n<inline-graphic xlink:href=\"tdmad3137ieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\n</inline-formula> orbital occupied in a distorted V<italic toggle=\"yes\">X</italic>\n<sub>6</sub> octahedra driven by an optical phonon mode.","PeriodicalId":6812,"journal":{"name":"2D Materials","volume":null,"pages":null},"PeriodicalIF":4.5000,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Symmetry breaking in vanadium trihalides\",\"authors\":\"Luigi Camerano, Gianni Profeta\",\"doi\":\"10.1088/2053-1583/ad3137\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In the light of new experimental evidence we study the insulating ground state of the <inline-formula>\\n<tex-math><?CDATA $3d^2$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:mn>3</mml:mn><mml:msup><mml:mi>d</mml:mi><mml:mn>2</mml:mn></mml:msup></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3137ieqn1.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula>-transition metal trihalides V<italic toggle=\\\"yes\\\">X</italic>\\n<sub>3</sub> (<italic toggle=\\\"yes\\\">X</italic> = Cl, I). Based on density functional theory with the Hubbard correction we systematically show how these systems host multiple metastable states characterised by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site <italic toggle=\\\"yes\\\">d</italic> density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the <inline-formula>\\n<tex-math><?CDATA $a_{1g}$?></tex-math>\\n<mml:math overflow=\\\"scroll\\\"><mml:mrow><mml:msub><mml:mi>a</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mi>g</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>\\n<inline-graphic xlink:href=\\\"tdmad3137ieqn2.gif\\\" xlink:type=\\\"simple\\\"></inline-graphic>\\n</inline-formula> orbital occupied in a distorted V<italic toggle=\\\"yes\\\">X</italic>\\n<sub>6</sub> octahedra driven by an optical phonon mode.\",\"PeriodicalId\":6812,\"journal\":{\"name\":\"2D Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.5000,\"publicationDate\":\"2024-03-15\",\"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/ad3137\",\"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/ad3137","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}
In the light of new experimental evidence we study the insulating ground state of the 3d2-transition metal trihalides VX3 (X = Cl, I). Based on density functional theory with the Hubbard correction we systematically show how these systems host multiple metastable states characterised by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site d density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the a1g orbital occupied in a distorted VX6 octahedra driven by an optical phonon mode.
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.