{"title":"单层极限中的萤石型材料","authors":"Shota Ono, Ravinder Pawar","doi":"10.1103/physrevmaterials.8.094002","DOIUrl":null,"url":null,"abstract":"The 2H, 1T, and their distorted structures are known as prototype structures of <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><mi>A</mi><msub><mi>B</mi><mn>2</mn></msub></mrow></math> monolayers. Here, we study a puckered (PCK) structure that is truncated from the (110) surface of fluorite-type materials. 53 fluorite-type materials are investigated based on first-principles approach. The formation energy calculations indicate that seven systems form the PCK structure in the monolayer limit, while other systems form either 1T, 2H, or distorted 1T structures. The PCK structures of <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>PbF</mi><mn>2</mn></msub></math> and <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><mrow><msub><mi>Ga</mi><mn>2</mn></msub><mi>Au</mi></mrow></math> exhibit negative Poisson's ratio (NPR) in the out-of-plane direction. We explain the NPR by an analytical model assuming a constant interatomic distance under the in-plane strain. In addition, we demonstrate that the appearance of NPR is correlated with non-ionic character of the system, which is based on the surface energy calculations and the Born effective charge analyses. We also find that <math xmlns=\"http://www.w3.org/1998/Math/MathML\"><msub><mi>PRh</mi><mn>2</mn></msub></math> in the PCK structure is highly distorted.","PeriodicalId":20545,"journal":{"name":"Physical Review Materials","volume":"119 1","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Fluorite-type materials in the monolayer limit\",\"authors\":\"Shota Ono, Ravinder Pawar\",\"doi\":\"10.1103/physrevmaterials.8.094002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The 2H, 1T, and their distorted structures are known as prototype structures of <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><mi>A</mi><msub><mi>B</mi><mn>2</mn></msub></mrow></math> monolayers. Here, we study a puckered (PCK) structure that is truncated from the (110) surface of fluorite-type materials. 53 fluorite-type materials are investigated based on first-principles approach. The formation energy calculations indicate that seven systems form the PCK structure in the monolayer limit, while other systems form either 1T, 2H, or distorted 1T structures. The PCK structures of <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>PbF</mi><mn>2</mn></msub></math> and <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><mrow><msub><mi>Ga</mi><mn>2</mn></msub><mi>Au</mi></mrow></math> exhibit negative Poisson's ratio (NPR) in the out-of-plane direction. We explain the NPR by an analytical model assuming a constant interatomic distance under the in-plane strain. In addition, we demonstrate that the appearance of NPR is correlated with non-ionic character of the system, which is based on the surface energy calculations and the Born effective charge analyses. We also find that <math xmlns=\\\"http://www.w3.org/1998/Math/MathML\\\"><msub><mi>PRh</mi><mn>2</mn></msub></math> in the PCK structure is highly distorted.\",\"PeriodicalId\":20545,\"journal\":{\"name\":\"Physical Review Materials\",\"volume\":\"119 1\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Review Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1103/physrevmaterials.8.094002\",\"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":"Physical Review Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1103/physrevmaterials.8.094002","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}
The 2H, 1T, and their distorted structures are known as prototype structures of monolayers. Here, we study a puckered (PCK) structure that is truncated from the (110) surface of fluorite-type materials. 53 fluorite-type materials are investigated based on first-principles approach. The formation energy calculations indicate that seven systems form the PCK structure in the monolayer limit, while other systems form either 1T, 2H, or distorted 1T structures. The PCK structures of and exhibit negative Poisson's ratio (NPR) in the out-of-plane direction. We explain the NPR by an analytical model assuming a constant interatomic distance under the in-plane strain. In addition, we demonstrate that the appearance of NPR is correlated with non-ionic character of the system, which is based on the surface energy calculations and the Born effective charge analyses. We also find that in the PCK structure is highly distorted.
期刊介绍:
Physical Review Materials is a new broad-scope international journal for the multidisciplinary community engaged in research on materials. It is intended to fill a gap in the family of existing Physical Review journals that publish materials research. This field has grown rapidly in recent years and is increasingly being carried out in a way that transcends conventional subject boundaries. The journal was created to provide a common publication and reference source to the expanding community of physicists, materials scientists, chemists, engineers, and researchers in related disciplines that carry out high-quality original research in materials. It will share the same commitment to the high quality expected of all APS publications.