镧铱硅结构与电子性质的第一性原理研究-微电子学与固体电子学专业论文.docxVIP

Abstract As high-temperature superconducting materials and its huge applications is discovered, research of high-temperature superconductors become hot issues in condensed matter physics in recent decades. Although BSC theory could give a explanation of traditional cryogenic superconductor, mechanism of high -temperature superconductor remain unknown, which still generally accepted as a difficult problem in physics. Scientist reckon on some new materials besides Cu -O superconductors to further explore mechanism of high -temperature superconductor to realize the room temperature superconductivity. La-Ir-Si is one of the materials which can’t explaine by BSC theory and is Tc is readily increased through doping. Study of the high-temperature superconductor’s electronics structure and its bonding mechanism based on first-principle method is one of the the most important approaches to pursue the mechanism of its superconductivity. In this paper, we have systematically investigated the basic physical propertics including the electronic structure, the bonding mechanism and the mechanical properties of the four isomers of La-Ir-Si by Combining with the merits of full potential linear augmented plane wave[FP-LAPW] method and pseudo potential plane wave[PP-PAW] method based on the density functional theory. The main results as follows: Fristly, by calculating band structure and the density of state of the four isomers, we found that the superconduct property of the La-Ir-Si system is directly determined by the p-d couping strength of Ir and Si around the Feimi level. When the p-d coupling strength reduces to some extent, such as LaIr2Si2-lt, the superconductivity disappears. Secondly, in order to further analyse the strength of the p-d coupling, we adopt the bader’s AIM theory which can give a quantitative analysis of the charge transfer along with the p-d coupling. The results reveal a nearly linear relation between their Tc and the atomic basin ch