论文标题

对压力依赖性物理特性的AB-INITIO洞察力以及单斜晶和正骨MGVH6中可能的高-TC超导性

Ab-initio insights into the pressure dependent physical properties and possible high-Tc superconductivity in monoclinic and orthorhombic MgVH6

论文作者

Alam, Md. Ashraful, Parvin, F., Naqib, S. H.

论文摘要

在这里,我们已经将密度函数理论(DFT)与GGA-PBE近似值一起研究了MONOCLINIC(P21/M)和正骨(PMN21)MGVH6的结构,机械,电子,硬度,热,超导性和光电特性。我们仅在0 GPA和仅在100 GPA时研究了p21/m相的光学性质(考虑相位稳定性)。 MGVH6的两个阶段在热力学上都是稳定的。 p21/m相在机械上是稳定的,但是在我们考虑的压力的计算中,PMN21在机械上是不稳定的。另一方面,单斜胶质(p21/m)本质上是延性的,正骨(PMN21)本质上是100 GPA的脆性,并且在125 GPA到200 GPA范围内的压力变得延性。硬度计算表明在100 GPA处的正晶(PMN21)结构的超雄性特征。正交晶体的熔化温度非常高。这也与散装模量,debye温度和硬度计算一致。从理论上讲,我们仅在先前的研究之后,仅针对正骨(PMN21)结构的不同压力下的超导转变温度TC。过渡温度的估计值在100 GPA至200 GPA的压力范围内的104.7 K至26.1 K之内。在这两个结构中,MGVH6都是弹性和光学各向异性的。

Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic (P21/m) and orthorhombic (Pmn21) structures of MgVH6. We have studied optical properties of P21/m phase at 0 GPa and Pmn21 phase at 100 GPa only (considering phase stability). Both of the phases of MgVH6 are thermodynamically stable. P21/m phase is mechanically stable but Pmn21 is mechanically unstable in our calculations for the pressures considered. Monoclinic (P21/m) is ductile in nature, on the other hand, orthorhombic (Pmn21) is brittle in nature at 100 GPa and becomes ductile for pressures in the range from 125 GPa to 200 GPa. Hardness calculations indicate superhard character of orthorhombic (Pmn21) structure at 100 GPa. The melting temperature of orthorhombic crystal is very high. This also agrees with the bulk modulus, Debye temperature, and hardness calculations. We have calculated theoretically the superconducting transition temperature Tc at different pressures only for the orthorhombic (Pmn21) structure following a previous study. The estimated values of transition temperatures are within 104.7 K to 26.1 K in the pressure range from 100 GPa to 200 GPa. MgVH6, in both the structures, are elastically and optically anisotropic.

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