Shuyuan Liu, Chongze Wang, Bing Wang, Yu Jia, J. Cho
{"title":"空穴掺杂诱导的准一维电化物 Y2Cl3 中的平带铁磁性","authors":"Shuyuan Liu, Chongze Wang, Bing Wang, Yu Jia, J. Cho","doi":"10.1103/physrevb.110.024413","DOIUrl":null,"url":null,"abstract":"Mielke and Tasaki's theoretical proposal of flatband ferromagnetism with the Hubbard model has attracted much attention due to the promising possibility of ferromagnetic order in electronic materials. Using first-principles density-functional theory calculations and tight-binding analysis, we present hole-doping-induced flatband ferromagnetism in the van der Waals layered insulating electride material <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><msub><mi mathvariant=\"normal\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math>, whose structural framework consists of an array of weakly coupled one-dimensional (1D) Y wires. It is revealed that <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><msub><mi mathvariant=\"normal\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math>, featuring a 1D paired, puckered diamond lattice of Y atoms, possesses three occupied valence states: the first- and second-highest (<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>1</mn></msub></math> and <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>2</mn></msub></math>) states give rise to flatbands due to the destructive interference of Bloch wavefunctions, whereas the third-highest (<math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>3</mn></msub></math>) state exhibits a dispersive band along the interstitial space within the paired diamond lattice. Upon partial hole doping of the <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>1</mn></msub></math> band with a density larger than 0.3 holes per unit cell, we predict the emergence of ferromagnetism by satisfying the Stoner criterion, enabled by a high density of states at the Fermi level. Interestingly, the spin polarization of the <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>1</mn></msub></math> band induces the nearly equal spin splitting of the <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>2</mn></msub></math> and <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>S</mi><mn>3</mn></msub></math> bands via the facilitated exchange interactions with the presence of interstitial anionic excess electrons. Our findings offer theoretical insights into an intricate flatband ferromagnetism in the experimentally synthesized 1D electride <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><msub><mi mathvariant=\"normal\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math> by hole doping, thereby enriching the family of 1D electride materials for spintronic applications.","PeriodicalId":20082,"journal":{"name":"Physical Review B","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Flat-band ferromagnetism in the quasi-one-dimensional electride Y2Cl3 induced by hole doping\",\"authors\":\"Shuyuan Liu, Chongze Wang, Bing Wang, Yu Jia, J. Cho\",\"doi\":\"10.1103/physrevb.110.024413\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Mielke and Tasaki's theoretical proposal of flatband ferromagnetism with the Hubbard model has attracted much attention due to the promising possibility of ferromagnetic order in electronic materials. Using first-principles density-functional theory calculations and tight-binding analysis, we present hole-doping-induced flatband ferromagnetism in the van der Waals layered insulating electride material <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><msub><mi mathvariant=\\\"normal\\\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math>, whose structural framework consists of an array of weakly coupled one-dimensional (1D) Y wires. It is revealed that <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><msub><mi mathvariant=\\\"normal\\\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math>, featuring a 1D paired, puckered diamond lattice of Y atoms, possesses three occupied valence states: the first- and second-highest (<math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>1</mn></msub></math> and <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>2</mn></msub></math>) states give rise to flatbands due to the destructive interference of Bloch wavefunctions, whereas the third-highest (<math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>3</mn></msub></math>) state exhibits a dispersive band along the interstitial space within the paired diamond lattice. Upon partial hole doping of the <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>1</mn></msub></math> band with a density larger than 0.3 holes per unit cell, we predict the emergence of ferromagnetism by satisfying the Stoner criterion, enabled by a high density of states at the Fermi level. Interestingly, the spin polarization of the <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>1</mn></msub></math> band induces the nearly equal spin splitting of the <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>2</mn></msub></math> and <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>S</mi><mn>3</mn></msub></math> bands via the facilitated exchange interactions with the presence of interstitial anionic excess electrons. Our findings offer theoretical insights into an intricate flatband ferromagnetism in the experimentally synthesized 1D electride <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><msub><mi mathvariant=\\\"normal\\\">Y</mi><mn>2</mn></msub><msub><mi>Cl</mi><mn>3</mn></msub></mrow></math> by hole doping, thereby enriching the family of 1D electride materials for spintronic applications.\",\"PeriodicalId\":20082,\"journal\":{\"name\":\"Physical Review B\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-07-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Review B\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1103/physrevb.110.024413\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Review B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1103/physrevb.110.024413","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Flat-band ferromagnetism in the quasi-one-dimensional electride Y2Cl3 induced by hole doping
Mielke and Tasaki's theoretical proposal of flatband ferromagnetism with the Hubbard model has attracted much attention due to the promising possibility of ferromagnetic order in electronic materials. Using first-principles density-functional theory calculations and tight-binding analysis, we present hole-doping-induced flatband ferromagnetism in the van der Waals layered insulating electride material , whose structural framework consists of an array of weakly coupled one-dimensional (1D) Y wires. It is revealed that , featuring a 1D paired, puckered diamond lattice of Y atoms, possesses three occupied valence states: the first- and second-highest ( and ) states give rise to flatbands due to the destructive interference of Bloch wavefunctions, whereas the third-highest () state exhibits a dispersive band along the interstitial space within the paired diamond lattice. Upon partial hole doping of the band with a density larger than 0.3 holes per unit cell, we predict the emergence of ferromagnetism by satisfying the Stoner criterion, enabled by a high density of states at the Fermi level. Interestingly, the spin polarization of the band induces the nearly equal spin splitting of the and bands via the facilitated exchange interactions with the presence of interstitial anionic excess electrons. Our findings offer theoretical insights into an intricate flatband ferromagnetism in the experimentally synthesized 1D electride by hole doping, thereby enriching the family of 1D electride materials for spintronic applications.
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