论文标题
从头开始的方法来了解二元硅SRSI2的结构，热物理，电子和光学特性：双韦基半含量
An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi2: A double Weyl semimetal
论文作者
论文摘要
在这项研究中，已经研究了大量未开发的弹性，嗜热，声学和光电特性。已经采用了基于密度功能理论（DFT）方法。对计算弹性参数的分析表明，SRSI2是一种机械稳定的，延性的，适度的可加工和相对较软的材料。该化合物被预测为动态稳定，并具有明显的金属键合。研究热物理特性的研究，即Debye温度，Grüneisen参数，声学参数，熔化温度，热容量，热膨胀系数和主要的声子模式也表明了SRSI2的软性。没有自旋轨道耦合的电子带结构计算，可公开半金属特征，清晰的Weyl节点接近费米水平。电子分散体为各向异性，其特征是布里群区域内几乎平坦的线性区域。研究了不同光子能量的光学参数。 SRSI2显示出跨扩展的能量范围的出色非选择性反射光谱，这些能量包括可见的区域，这表明研究的化合物具有很大的潜力，可以用作有效的太阳能反射器。 SRSI2非常有效地吸收紫外线。该化合物还具有低能量中的高折射率。所有这些光学功能在光电设备应用程序中都可以有用。
A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Density functional theory (DFT) based methodology has been employed. Analyses of computed elastic parameters reveal that SrSi2 is a mechanically stable, ductile, moderately machinable, and relatively soft material. The compound is predicted to be dynamically stable and possesses significant metallic bonding. Study of thermophysical properties, namely, Debye temperature, Grüneisen parameter, acoustic parameters, melting temperature, heat capacity, thermal expansion coefficient, and dominant phonon mode is also indicative of soft nature of SrSi2. The electronic band structure calculations without and with spin-orbit coupling disclose semimetallic character with clear Weyl nodes close to the Fermi level. The electronic dispersion is anisotropic characterized by nearly flat and linear regions within the Brillouin zone. Optical parameters at different photon energies are investigated. SrSi2 shows excellent nonselective reflection spectrum across an extended range of energy encompassing the visible region implying that the compound under study has significant potential to be used as an efficient solar energy reflector. SrSi2 absorbs ultraviolet light quite efficiently. The compound also possesses high refractive index in the low energy. All these optical features can be useful in optoelectronic device applications.
