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

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

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

Liu Jun-Min, Sun Li-Zhong, Chen Yuan-Ping, Zhang Kai-Wang, Zhong Jian-Xin, Yuan Hui-Qiu
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  • Received Date:  10 January 2009
  • Accepted Date:  01 March 2009
  • Published Online:  20 November 2009

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

  • 1. (1)湘潭大学量子工程与微纳能源技术湖南省高校重点实验室,湘潭 411105;湘潭大学材料与光电物理学院,湘潭 411105; (2)浙江大学物理系,杭州 310027

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.

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