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arXiv 2408.07451cond-mat.mtrl-scicond-mat.supr-con
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超导拓扑半金属Sn₄Au压力依赖物理性质的第一性原理探索

First-principles exploration of the pressure dependent physical properties of Sn4Au: a superconducting topological semimetal

M. Abdul Hadi Shah, M. I. Naher, S. H. Naqib

AI总结:

本研究通过第一性原理计算探究了0-5 GPa压力下超导拓扑半金属Sn₄Au的力学、电子、光学及超导相关性质,揭示了压力对各物性的调控规律,表明其适用于光电子领域。

摘要:

本研究采用密度泛函理论框架下的第一性原理计算,探究了超导拓扑半金属Sn₄Au在0–5 GPa压力范围内的物理性质。根据计算得到的弹性模量,所研究的化合物被归类为延性材料,且施加压力会提升其延性。该化合物具有极高的干润滑性和可加工性指数,所有各向异性因子均表明其具有弹性各向异性特征。研究结合电子能带结构与态密度分析了其电子性质:能带结构揭示了Sn₄Au的拓扑半金属特征,而费米能级处的态密度随压力升高逐渐降低。Sn₄Au中同时存在离子键与共价键。研究还考察了不同压力下Sn₄Au的光学参数:对于电场矢量的所有偏振方向,反射率、折射率和光电导率中的特征峰均随压力升高向更高能量方向移动。吸收系数与反射率光谱表明Sn₄Au是适用于光电子应用的体系。此外,本研究还利用费米能级处电子态密度的压力依赖位移、德拜温度的变化以及压力诱导的排斥库仑赝势变化,探究了压力对该材料超导转变温度的影响。

英文摘要:

First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed elastic moduli, the compound under study is classified as ductile and applied pressure enhances the ductility. The compound has very high level of dry lubricity and machinability index. All the anisotropy factors demonstrate an elastically anisotropic nature. The electronic properties are investigated in view of the electronic band structure and density of states. The band structure reveals the topological semimetallic feature of Sn4Au while the density of states at the Fermi level decreases gradually with increasing pressure. Both ionic and covalent bondings are observed in Sn4Au. Optical parameters of Sn4Au are investigated at different pressures. The characteristic peaks in reflectivity, refractive index and photoconductivity exhibit a shift towards higher energy with increasing pressure for all polarizations of the electric field vector. The absorption coefficient and reflectivity spectra designate Sn4Au as a suitable system for optoelectronic applications. Moreover, the pressure dependent shifts in the electronic density of states at the Fermi level, the changes in the Debye temperature, and pressure induced variations in the repulsive Coulomb pseudopotential have been used to explore the effect of pressure on the superconducting transition temperature in this study.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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