Electronic structure and bonding mechanism of La-Ir-Si: A first-principles study

Author:

Liu Jun-Min ,Sun Li-Zhong ,Chen Yuan-Ping ,Zhang Kai-Wang ,Yuan Hui-Qiu ,Zhong Jian-Xin ,

Abstract

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 TC is linerly proportional to the atomic basin charges of Ir.

Publisher

Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences

Subject

General Physics and Astronomy

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