氮基电子化合物超导体Nb5Ir3N在压力下的性质：基于DFT第一性原理研究的多功能物理性质

中文摘要 AI 辅助

超导电子化合物的发现与研究为凝聚态物理开辟了新途径，这得益于其在常压和高压范围内引人入胜的多功能特性。本研究通过基于密度泛函理论的模拟，研究了三元氮化物超导体Nb5Ir3N在0至20 GPa压力范围内的性质。估算的结构参数与现有数据吻合良好，证实了其可靠性，并支持了本分析的有效性。负的形成焓，连同评估的弹性常数和声子谱，证实了Nb5Ir3N在整个压力范围内的结构、热力学、力学和动力学稳定性。研究了压力依赖的弹性常数和多晶弹性模量。根据估算的力学指标，该化合物被归类为韧性材料。弹性各向异性因子表明，Nb5Ir3N保持各向异性，且各向异性程度随压力增加而逐渐减小。在考虑和不考虑自旋轨道耦合的情况下计算了电子能带结构和态密度，以研究其对电子结构的影响。计算的光学响应揭示了低能区域中显著的带内贡献、强烈的紫外吸收和强反射率。光谱表现出光学各向异性，并在较高压力下出现展宽。压力诱导的超导特性也进行了定性讨论。

英文摘要

Discovery and study of superconducting electrides have opened new avenues in condensed matter physics, driven by their intriguing multifunctional features spanning ambient and high-pressure regimes. This work investigates the ternary nitride superconductor Nb5Ir3N under pressure ranging from 0 to 20 GPa via density functional theory based simulations. Estimated structural parameters agree well with the available data, confirming their reliability and supporting the validity of this analysis. Negative formation enthalpy, together with evaluated elastic constants and phonon spectra, confirm the structural, thermodynamic, mechanical, and dynamical stability of Nb5Ir3N over the entire pressure range. Pressure dependent elastic constants and polycrystalline elastic moduli are investigated. The compound is categorized as ductile in light of estimated mechanical indices. Elastic anisotropy factors indicate that Nb5Ir3N remains anisotropic, with the degree of anisotropy gradually decreasing as pressure increases. Electronic band structure and density of states are calculated with and without spin orbit coupling to investigate its influence on the electronic structure. Calculated optical response reveals substantial intraband contributions in the low energy region, intense ultraviolet absorption, and strong reflectivity. The spectra exhibit optical anisotropy and a broadening at higher pressures. Pressure induced superconducting features are also discussed qualitatively.

发表机构

• Rajshahi University of Engineering and Technology（拉杰沙希工程与技术大学）
• University of Rajshahi（拉杰沙希大学）

机构由 AI 辅助整理，请以论文原文为准。