{"title":"ReB2的结构、弹性和电子性质:第一性原理计算","authors":"R. Long, Ying Dai, Hao Jin, Baibiao Huang","doi":"10.1155/2008/293517","DOIUrl":null,"url":null,"abstract":"The structural, elastic, and electronic properties of the hard material ReB2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB2 are in agreement with the experimental results. Our result of bulk modulus shows that it is a low compressible material. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. The charge density and the electronic properties indicate that the covalent bonding of Re-B and B-B plays an important role in formation of a hard material. The good metallicity and hardness of ReB2 might serve as hard conductors.","PeriodicalId":341677,"journal":{"name":"Research Letters in Physics","volume":"7 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2008-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":"{\"title\":\"Structural, Elastic, and Electronic Properties of ReB2: A First-Principles Calculation\",\"authors\":\"R. Long, Ying Dai, Hao Jin, Baibiao Huang\",\"doi\":\"10.1155/2008/293517\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural, elastic, and electronic properties of the hard material ReB2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB2 are in agreement with the experimental results. Our result of bulk modulus shows that it is a low compressible material. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. The charge density and the electronic properties indicate that the covalent bonding of Re-B and B-B plays an important role in formation of a hard material. The good metallicity and hardness of ReB2 might serve as hard conductors.\",\"PeriodicalId\":341677,\"journal\":{\"name\":\"Research Letters in Physics\",\"volume\":\"7 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-02-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"8\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Research Letters in Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1155/2008/293517\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Research Letters in Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1155/2008/293517","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Structural, Elastic, and Electronic Properties of ReB2: A First-Principles Calculation
The structural, elastic, and electronic properties of the hard material ReB2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB2 are in agreement with the experimental results. Our result of bulk modulus shows that it is a low compressible material. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. The charge density and the electronic properties indicate that the covalent bonding of Re-B and B-B plays an important role in formation of a hard material. The good metallicity and hardness of ReB2 might serve as hard conductors.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
