| 过渡金属硼化物RuB和TcB的晶体结构、弹性性质和电子结构第一性原理计算研究 |
| |
| 引用本文： | 宋清焕,李翔,王渊旭. 过渡金属硼化物RuB和TcB的晶体结构、弹性性质和电子结构第一性原理计算研究[J]. 河南大学学报(自然科学版), 2011, 0(5) |
| |
| 作者姓名： | 宋清焕 李翔 王渊旭 |
| |
| 作者单位： | 河南大学物理与电子学院计算材料科学研究所; |
| |
| 基金项目： | 国家自然科学基金资助项目(21071045) |
| |
| 摘 要： | 采用基于密度泛函理论的第一性原理计算方法研究了RuB和TcB的晶体结构、弹性和电子结构等性质.对于每种化合物,分别考虑了两种可能的结构(WC、ZnS).研究结果表明:对RuB和TcB而言WC型结构更稳定,WC型结构的RuB具有较大的体弹模量、剪切模量和杨氏模量,说明WC结构的RuB具有优良的弹性性质.计算的电子态密度表明WC型的RuB和TcB均为金属性体系.
|
| 关 键 词： | 第一性原理计算 弹性性质 电子结构 |
First-Principle Study of the Structure,Elastic and Electronic Structure Properties of RuB and TcB |
| |
| SONG Qing-huan,LI Xiang,WANG Yuan-xu. First-Principle Study of the Structure,Elastic and Electronic Structure Properties of RuB and TcB[J]. Journal of Henan University(Natural Science), 2011, 0(5) |
| |
| Authors: | SONG Qing-huan LI Xiang WANG Yuan-xu |
| |
| Affiliation: | SONG Qing-huan,LI Xiang,WANG Yuan-xu*(Institute for Computational Materials Science,School of Physics and Electronics,Henan University,Kaifeng 475004,China) |
| |
| Abstract: | The crystal structure,elastic,and electronic structure properties of RuB and TcB have been studied using the first-principle calculations.For each compound,we consider two types of structure(WC,ZnS structure).It is found that for RuB and TcB,the WC type structure is more stable than the ZnS one.WC-type RuB has large bulk modulus,shear modulus,and Young's modulus.The calculated density of states shows the two compounds are metallic. |
| |
| Keywords: | first principle calculation elastic constant electronic property |
| 本文献已被 CNKI 等数据库收录！ |
|
