Open AccessElectronic structure and bonding mechanism of La-Ir-Si: A first-principles study
Author(s) -
Junmin Liu,
Limei Sun,
Yuanping Chen,
Kaiwang Zhang,
Yuan Hui-Qiu,
Jianxin Zhong
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.7826
Subject(s) - materials science , superconductivity , coupling (piping) , electronic structure , atom (system on chip) , electronic band structure , density of states , superconducting transition temperature , charge (physics) , chemical bond , coupling strength , atomic physics , bond strength , condensed matter physics , nanotechnology , layer (electronics) , physics , composite material , adhesive , quantum mechanics , computer science , embedded system
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.