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On the potential for superconductivity in ZrX (X = S and Te): a first-principles study
Physica C: Superconductivity and its Applications ( IF 1.7 ) Pub Date : 2020-07-06 , DOI: 10.1016/j.physc.2020.1353714
Yuhit Gupta , M.M. Sinha , S.S. Verma

The phonon nature and superconductive properties of Zirconium chalcogenides (ZrS and ZrTe) in WC-type structure are evaluated leveraging density functional theory of first principles. In the WC-type structure, the phonon frequencies are positive in the Brillouin zone suggesting their stability in that region. The calculated zone center phonon dispersion curves and phonon density of states for ZrS and ZrTe are found to be in good agreement with other available theoretical results. Superconductivity in ZrS and ZrTe is explored in detail by measuring line widths of phonons, the spectral function of Eliashberg, electron-phonon coupling constant, and transition temperature. ZrS has a slightly higher Tc (3.71 K), compared to ZrTe with Tc (1.72 K).



中文翻译:

关于ZrX(X = S和Te)中超导的潜力:一项第一性原理研究

利用第一性原理的密度泛函理论,评价了WC型结构中硫属锆化物(ZrS和ZrTe)的声子性质和超导性质。在WC型结构中,布里渊区的声子频率为正,表明它们在该区域稳定。发现计算得到的ZrS和ZrTe的区域中心声子色散曲线和状态的声子密度与其他可用的理论结果非常吻合。通过测量声子的线宽,Eliashberg的光谱函数,电子-声子耦合常数和跃迁温度,可以详细探索ZrS和ZrTe中的超导性。ZRS具有稍高Ť Ç(3.71 K)相比,用ZrTeŤ Ç(1.72 K)。

更新日期:2020-07-06
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