Prianka Mondal, Md Raihan Islam, Mst Shamima Khanom, Farid Ahmed
{"title":"静水压力对 RbV3Sb5 Kagome 化合物的结构、机械、热和光电特性的影响:Ab initio Approach.","authors":"Prianka Mondal, Md Raihan Islam, Mst Shamima Khanom, Farid Ahmed","doi":"10.1002/open.202400291","DOIUrl":null,"url":null,"abstract":"<p><p>We studied the RbV<sub>3</sub>Sb<sub>5</sub> kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbV<sub>3</sub>Sb<sub>5</sub>. The Born stability criterion shows that pure RbV<sub>3</sub>Sb<sub>5</sub> is mechanically stable. The precise measurement of 3.96 indicates that our sample has higher machinability at 20 GPa. Low anticipated hardness of RbV<sub>3</sub>Sb<sub>5</sub> suggests it can be used as a soft solid lubricant. Hardness ratings rise with pressure, however there are exceptions. Pressure causes large nonmonotonic changes in RbV<sub>3</sub>Sb<sub>5</sub>'s anisotropic characteristics. A comparable 20 GPa Zener anisotropic value, RbV<sub>3</sub>Sb<sub>5</sub> has the highest. The structure's projected Debye temperature at 0 GPa is 284.39 K, indicating softness. Dispersion curves with negative frequencies suggest ground state structural dynamical instability. The structure has no negative-energy phonon branches under 10 GPa stress. From band structure and density of state analysis, the structure behaves metallically under hydrostatic pressure. Also, the structure has maximal ultra-violet conductivity and absorption. The absorption coefficient, conductivity, and loss function plots show uniform patterns at all pressures. As pressure rises, these graphs' peaks blue shift.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400291"},"PeriodicalIF":2.5000,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV<sub>3</sub>Sb<sub>5</sub> Kagome Compound: Ab initio Approach.\",\"authors\":\"Prianka Mondal, Md Raihan Islam, Mst Shamima Khanom, Farid Ahmed\",\"doi\":\"10.1002/open.202400291\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We studied the RbV<sub>3</sub>Sb<sub>5</sub> kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbV<sub>3</sub>Sb<sub>5</sub>. The Born stability criterion shows that pure RbV<sub>3</sub>Sb<sub>5</sub> is mechanically stable. The precise measurement of 3.96 indicates that our sample has higher machinability at 20 GPa. Low anticipated hardness of RbV<sub>3</sub>Sb<sub>5</sub> suggests it can be used as a soft solid lubricant. Hardness ratings rise with pressure, however there are exceptions. Pressure causes large nonmonotonic changes in RbV<sub>3</sub>Sb<sub>5</sub>'s anisotropic characteristics. A comparable 20 GPa Zener anisotropic value, RbV<sub>3</sub>Sb<sub>5</sub> has the highest. The structure's projected Debye temperature at 0 GPa is 284.39 K, indicating softness. Dispersion curves with negative frequencies suggest ground state structural dynamical instability. The structure has no negative-energy phonon branches under 10 GPa stress. From band structure and density of state analysis, the structure behaves metallically under hydrostatic pressure. Also, the structure has maximal ultra-violet conductivity and absorption. The absorption coefficient, conductivity, and loss function plots show uniform patterns at all pressures. As pressure rises, these graphs' peaks blue shift.</p>\",\"PeriodicalId\":9831,\"journal\":{\"name\":\"ChemistryOpen\",\"volume\":\" \",\"pages\":\"e202400291\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-10-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ChemistryOpen\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1002/open.202400291\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ChemistryOpen","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/open.202400291","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV3Sb5 Kagome Compound: Ab initio Approach.
We studied the RbV3Sb5 kagome compound's structural, mechanical, thermal, and optoelectronic properties. Mulliken and Hirshfeld population analysis found ionic and covalent connections in RbV3Sb5. The Born stability criterion shows that pure RbV3Sb5 is mechanically stable. The precise measurement of 3.96 indicates that our sample has higher machinability at 20 GPa. Low anticipated hardness of RbV3Sb5 suggests it can be used as a soft solid lubricant. Hardness ratings rise with pressure, however there are exceptions. Pressure causes large nonmonotonic changes in RbV3Sb5's anisotropic characteristics. A comparable 20 GPa Zener anisotropic value, RbV3Sb5 has the highest. The structure's projected Debye temperature at 0 GPa is 284.39 K, indicating softness. Dispersion curves with negative frequencies suggest ground state structural dynamical instability. The structure has no negative-energy phonon branches under 10 GPa stress. From band structure and density of state analysis, the structure behaves metallically under hydrostatic pressure. Also, the structure has maximal ultra-violet conductivity and absorption. The absorption coefficient, conductivity, and loss function plots show uniform patterns at all pressures. As pressure rises, these graphs' peaks blue shift.
期刊介绍:
ChemistryOpen is a multidisciplinary, gold-road open-access, international forum for the publication of outstanding Reviews, Full Papers, and Communications from all areas of chemistry and related fields. It is co-owned by 16 continental European Chemical Societies, who have banded together in the alliance called ChemPubSoc Europe for the purpose of publishing high-quality journals in the field of chemistry and its border disciplines. As some of the governments of the countries represented in ChemPubSoc Europe have strongly recommended that the research conducted with their funding is freely accessible for all readers (Open Access), ChemPubSoc Europe was concerned that no journal for which the ethical standards were monitored by a chemical society was available for such papers. ChemistryOpen fills this gap.