欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
利用基于密度泛函理论的第一性原理方法,系统研究了镧铱硅（La-Ir-Si）体系四种异构体的电子结构与成键机理.通过对能带结构、态密度的系统分析,发现：La-Ir-Si体系的超导属性与该体系中过渡元素Ir-d态和Si-p态的p-d轨道耦合强度有关.为了定量描述p-d轨道耦合的强度,采用了分子中的原子方法,针对La-Ir-Si体系成键过程中的电荷迁移进行了定量的分析,结果表明,超导的转变温度与体系中Ir原子basin中的电荷量成近线性关系.
英文摘要：
Using first-principles method, we studied the electronic structure and the bonding mechanism of La-Ir-Si materials. The results of the band structure and the density of the states indicated that the superconducting property of the La-Ir-Si system is determined by the p-d coupling strength between the transition element Ir-d and Si-p states of the material. In order to quantitatively describe the p-d coupling strength, we calculated the charge transfer during the bond process of the materials using the atom-in-molecule method. The results revealed that the superconducting transition temperature T_C is linerly proportional to the atomic basin charges of Ir.
同期刊论文项目
同项目期刊论文
Tunneling Magnetoresistance of Bilayer Hexagonal Boron Nitride and Its Linear Response to External U
Hydrogen passivation and multiple hydrogen--Hg vacancy complex impurities (nH--V[sub Hg], n = 1,2,3,
Anisotropic interactions and strain-induced topological phase transition in Sb_{2}Se_{3} and Bi_{2}S
A DFT-LDA study of electronic and optical properties of hexagonal boron nitride under uniaxial strai
Nucleation effect of Si-a of 6H-SiC-(0001)-(root 3 x root 3)R30 degrees surface: First-principles st
Molecular dynamics study of ripples in graphene nanoribbons on 6H-SiC(0001) Temperature and size eff
Structural, electronic and magnetic properties of manganese doping in the upper layer of bilayer gra
位置：