{"title":"NbI4 中的准一维滑动铁电性","authors":"Ning Ding, Haoshen Ye, Shuai Dong","doi":"10.1103/physrevb.110.024115","DOIUrl":null,"url":null,"abstract":"Sliding ferroelectricity was originally proposed to elucidate the out-of-plane polarization generated by a specific stacking arrangement of nonpolar van der Waals layers. However, the concept of sliding ferroelectricity can be generalized to more geometries. Here, the <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>NbI</mi><mn>4</mn></msub></math> bulk is theoretically demonstrated as a quasi-one-dimensional sliding ferroelectric material, which exhibits a polarization of <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><mn>0.11</mn><mspace width=\"0.28em\"></mspace><mi>µ</mi><mi mathvariant=\"normal\">C</mi><mo>/</mo><msup><mrow><mi>cm</mi></mrow><mn>2</mn></msup></mrow></math> perpendicular to the Nb's chains. The most possible ferroelectric switching path is found to be via the interchain sliding along the chain direction, while other paths such as Peierls dimerization of Nb pairs may also work. Moreover, its polarization can be augmented for <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><mn>82</mn><mo>%</mo></mrow></math> by hydrostatic pressure up to <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><mn>10</mn><mspace width=\"0.28em\"></mspace><mi>GPa</mi></mrow></math>, beyond which <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>NbI</mi><mn>4</mn></msub></math> becomes a polar metal. In addition, negative longitudinal piezoelectricity is also predicted.","PeriodicalId":20082,"journal":{"name":"Physical Review B","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quasi-one-dimensional sliding ferroelectricity in NbI4\",\"authors\":\"Ning Ding, Haoshen Ye, Shuai Dong\",\"doi\":\"10.1103/physrevb.110.024115\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Sliding ferroelectricity was originally proposed to elucidate the out-of-plane polarization generated by a specific stacking arrangement of nonpolar van der Waals layers. However, the concept of sliding ferroelectricity can be generalized to more geometries. Here, the <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>NbI</mi><mn>4</mn></msub></math> bulk is theoretically demonstrated as a quasi-one-dimensional sliding ferroelectric material, which exhibits a polarization of <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><mn>0.11</mn><mspace width=\\\"0.28em\\\"></mspace><mi>µ</mi><mi mathvariant=\\\"normal\\\">C</mi><mo>/</mo><msup><mrow><mi>cm</mi></mrow><mn>2</mn></msup></mrow></math> perpendicular to the Nb's chains. The most possible ferroelectric switching path is found to be via the interchain sliding along the chain direction, while other paths such as Peierls dimerization of Nb pairs may also work. Moreover, its polarization can be augmented for <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><mn>82</mn><mo>%</mo></mrow></math> by hydrostatic pressure up to <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><mn>10</mn><mspace width=\\\"0.28em\\\"></mspace><mi>GPa</mi></mrow></math>, beyond which <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>NbI</mi><mn>4</mn></msub></math> becomes a polar metal. In addition, negative longitudinal piezoelectricity is also predicted.\",\"PeriodicalId\":20082,\"journal\":{\"name\":\"Physical Review B\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-07-31\",\"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.110.024115\",\"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.110.024115","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}
引用次数: 0
摘要
滑动铁电最初是为了阐明非极性范德华层的特定堆积排列所产生的面外极化而提出的。然而,滑动铁电的概念可以推广到更多几何形状。在此,我们从理论上证明了 NbI4 块体是一种准一维滑动铁电材料,其垂直于 Nb 链的极化为 0.11µC/cm2。研究发现,最可能的铁电转换途径是通过链间沿链方向的滑动,而其他途径,如 Nb 对的 Peierls 二聚化,也可能起作用。此外,在高达 10GPa 的静水压力下,NbI4 的极化可增强 82%,超过这一压力,NbI4 就会变成极性金属。此外,还可以预测负纵向压电性。
Quasi-one-dimensional sliding ferroelectricity in NbI4
Sliding ferroelectricity was originally proposed to elucidate the out-of-plane polarization generated by a specific stacking arrangement of nonpolar van der Waals layers. However, the concept of sliding ferroelectricity can be generalized to more geometries. Here, the bulk is theoretically demonstrated as a quasi-one-dimensional sliding ferroelectric material, which exhibits a polarization of perpendicular to the Nb's chains. The most possible ferroelectric switching path is found to be via the interchain sliding along the chain direction, while other paths such as Peierls dimerization of Nb pairs may also work. Moreover, its polarization can be augmented for by hydrostatic pressure up to , beyond which becomes a polar metal. In addition, negative longitudinal piezoelectricity is also predicted.
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