论文标题

拓扑Weyl Semimetal税的结构,弹性,电子,粘合,热和光学特性(X = P,AS):AB-Initio计算的见解

Structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As): Insights from ab-initio calculations

论文作者

Naher, M. I., Naqib, S. H.

论文摘要

在这项工作中,我们使用密度功能理论研究了税收(X = P,AS)的结构,弹性,机械,电子,键合,声学,热和光学特性(X = P,AS)。对弹性常数和模量的全面研究表明,TAP和TAA都具有低至中等水平的弹性各向异性(取决于度量),相当好的可加工性,具有离子和共价贡献的混合键合特性,脆性和相对较高的Vickers硬度,而较高的vickers则具有较低的Debye温度和融化温度。计算了税收的最小导电和各向异性(x = p,AS)。债券种群分析支持弹性参数所预测的键合性。批量的电子带结构计算揭示了清晰的半金属特征,并在费米水平附近具有标志性的狄拉克锥状分散体。分隔键和抗抗态状态的费米水平状态的电子能量密度中的假单胞菌表明,四方税的电子稳定性(x = p,AS)。反射率光谱显示在含量硫酸中部区域可见的各种光子能量上几乎没有选择性行为。高反射率在宽光谱范围内使税收适合作为反射涂层。税收(x = p,AS)是紫外线辐射的非常有效的吸收剂。由于电子带结构的各向异性性质,这两种化合物均具有适度的光学各向异性。折射率在可见范围内的折射率很高。所有依赖能量的光学参数均显示金属特征,并且完全符合状态计算的基本批量电子密度。

In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with signature Dirac cone-like dispersions near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As). The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

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