论文标题
Zr $ _2 $ ir化合物的原子，电子和超导性能
Atomic, electronic, and superconducting properties of Zr$_2$Ir compound
论文作者
论文摘要
我们已经研究了使用第一原理计算，研究了Zr $ _2 $ ir化合物的结构，电子，机械，语音和超导性能。我们的分析表明，Zr $ _2 $ ir化合物通过使用和不使用自旋轨道耦合（SOC）效应来显示机械稳定和动态稳定。在计算了一些属性之后，例如弹性常数，散装模量，Young的模量，泊松比，Debye温度和声速后，我们发现Zr $ _2 $ ir是延性的。当比较弹性常数$ c_ {11} $和$ c_ {33} $时，确定情况在SOC效果下的相反方向变化，即沿X轴沿X轴更可压缩性变为Z轴。在这里，针对化合物计算的电子带结构和强度显示金属特性。发现超导临界温度（$ T_C $）和电子偶联常数（$λ$）分别为7.50 K和0.93，不带SOC，7.62 K和0.96和0.96和0.96。我们确定，尽管Zr $ _2 $ ir化合物具有强烈的电子偶联策略，但SOC的包含略微降低了其临界温度和电子 - 音波耦合常数。
We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr$_2$Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that the Zr$_2$Ir compound shows mechanical and dynamically stable by using with and without spin-orbit coupling (SOC) effect. After calculating some properties such as elastic constants, Bulk modulus, Young's modulus, Poisson ratio, Debye temperature, and sound velocity, we found that Zr$_2$Ir is ductile. When the elastic constants $C_{11}$ and $C_{33}$ are compared, it is determined that the situation changes in the opposite direction under the effect of SOC, that is, more compressibility along the x-axis turns into the z-axis. Here, the electronic band structure and intensity of the states calculated for the compound show a metallic character. The superconducting critical temperature ($T_c$) and electron-phonon coupling constant ($λ$) were found to be 7.50 K and 0.93 without SOC and 7.62 K and 0.96 with SOC, respectively. We determined that although the Zr$_2$Ir compound has a strong electron-phonon coupling regime, the inclusion of SOC slightly reduces its critical temperature and electron-phonon coupling constant.
