金属铌声子发散谱、电声耦合和超导转变温度的研究(英文)

The Phonon Dispersion,Electron-phonon Coupling and Superconducting Transition Temperature of Niobium

采用第一原理密度泛函理论和相对论解析赝势,在局域密度近似框架下研究了过渡金属铌的电子结构、声子发散谱、电声耦合和超导性质。计算给出电声耦合常数和超导转变温度分别为1.24和9.16K。文章得到的结果与可得的实验和理论数据符合的很好,说明相对论解析赝势用于铌的电子、振动和超导性质方面的模拟是合适的。

The first-principles density functional method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter （HGH） scheme in the frame of local density approximation is adopted to investigate the electronic structure, phonon dispersion, electron-phonon coupling and superconducting properties of niobium. The calculated etectron-phonon constant and superconducting transition temperature are 1.24 and 9.16 K, respectively. The results presented in this paper agree well with available experimental and theoretical data, supporting that the HGH pseudopotential is suitable for the simulations in electronic, vibrational, and superconducting properties of niobium.