论文标题

磷酸三元钡(BAM2P2; M = Ni,RH)的压力依赖性弹性,电子,超导和光学特性:基于DFT的见解

Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (BaM2P2; M = Ni, Rh): DFT based insights

论文作者

Mridha, Md. Maruf, Naqib, S. H.

论文摘要

基于密度功能理论(DFT)的第一原理研究已经在这项研究中进行了超导三元磷化物(BAM2P2; M = Ni,RH)的结构,弹性,电子带结构和光学特性。这是针对标题化合物的这些特性的第一个详细的压力依赖性研究。将计算出的环境条件特性与现有的实验和理论结果进行了比较。已经研究了在费米水平N(EF)和Debye温度Thetad的状态的电子密度的压力依赖性变化,并且已经探索了它们对超导过渡温度的影响。 N(EF)在BANI2P2中显示非单调压力依赖性。另一方面,n(ef)对barh2p2的压力依赖性是单调的。随着压力的增加降低至15 GPA,并在更高的压力下饱和。 N(EF)的压力依赖性反映在依赖压力的超导转变温度中。 Debye温度随着压力的增加而增加。光学参数的变化(介电常数的真实和虚构部分,折射率,反射率,吸收系数和损耗函数)具有光子能的变化,表明金属行为补充了电子带结构计算的特征。 BANI2P2的吸收光谱在紫外线区域显示出很强的光学吸收,而BARH2P2在包括整个可见范围的更宽的能带上吸收光子。 BANI2P2和BARH2P2的反射率光谱都表明,这些材料的可见光谱,尤其是BANI2P2具有很强的反射剂,具有用作减少太阳加热的涂料材料的重要潜力。

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study. This is the first detailed pressure dependent study of these properties for the titled compounds. The calculated ambient condition properties are compared with existing experimental and theoretical results, where available. The pressure dependent variations of the electronic density of states at the Fermi level, N(EF), and the Debye temperature, thetaD, have been studied and their effect on superconducting transition temperature have been explored. N(EF) shows nonmonotonic pressure dependence in BaNi2P2. The pressure dependence of N(EF) for BaRh2P2, on the other hand, is monotonic; decreasing with increasing pressure up to 15 GPa and saturating at higher pressure. Pressure dependence of N(EF) is reflected in the pressure dependent superconducting transition temperature. The Debye temperature increases with increasing pressure. The variation of the optical parameters (real and imaginary parts of the dielectric constant, refractive indices, reflectivity, absorption coefficient, and loss function) with photon energy show metallic behavior complementing the features of electronic band structure calculations. The absorption spectra of BaNi2P2 show strong optical absorption in the ultraviolet region, while BaRh2P2 absorbs photons over a wider energy band including the entire visible range. The reflectivity spectra for both BaNi2P2 and BaRh2P2 reveal that these materials are very strong reflectors of visible spectrum and particularly BaNi2P2 have significant potential to be used as coating material to reduce solar heating.

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