First-principle study on electronic and structural properties of newly discovered superconductors: CaIrSi3 and CaPtSi3
First-principle study on electronic and structural properties of newly discovered superconductors: CaIrSi3 and CaPtSi3
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新发现超导体CaIrSi3和CaPtSi3电子和结构特性的第一性原理研究
DOI：
10.1016/j.jallcom.2011.03.066
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发表时间：
2011
影响因子：
6.2
通讯作者：
A. Jezierski
中科院分区：
文献类型：
--
作者：
J. Kaczkowski;A. Jezierski
用从头算能带结构方法研究了新发现的超导体CaIrSi 3和CaPtSi 3的电子和结构性质.基于结构优化方法计算了CaPtSi3的晶体学数据。计算的电子结构显示出与其他非中心对称超导体BaPtSi 3的相似之处。
Electronic and structural properties of newly discovered superconductors CaIrSi3and CaPtSi3were investigated using ab initio band structure methods. The crystallographic data for CaPtSi3were computed on the basis of a structural optimization method. The calculated electronic structure revealed similarities to that of the other noncentrosymmetric superconductor BaPtSi3.