不同压力对H3X （X = Ti， V, Sc， Y）体系超导性影响的研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-06-30 DOI:10.1016/j.cplett.2025.142267

Ya-Le Tao , Wei Zeng

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引用次数: 0

摘要

为了探索富氢化合物在压力下的超导机制，我们计算了H3X （X = Ti， V, Sc， Y）体系的电子特性、EPC和超导特性。对于125 GPa的H3V， N（EF）以eg态为主，驱动电子转移和配对。当V-eg电子与软化的低频声子相互作用时，会产生强EPC，导致λ值为1.08。最终，抑制氢的作用促进了超导性，过渡金属d轨道eg态是超导性的起源。H3V在125 GPa时达到了17.18 K的Tc。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The study of the effect of different pressures on the superconductivity of H3X (X = Ti, V, Sc, Y) systems

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The study of the effect of different pressures on the superconductivity of H3X (X = Ti, V, Sc, Y) systems

To explore superconductivity mechanisms in hydrogen-rich compounds under pressure, we computed the electronic properties, EPC, and superconducting characteristics of the H₃X (X = Ti, V, Sc, Y) systems. For H₃V at 125 GPa, the N(E_F) is dominated by the e_g states, driving electron transfer and pairing. This results in strong EPC as the V-e_g electrons interact with softened low-frequency phonons, leading to a λ value of 1.08. Ultimately, the suppression of hydrogen's role promotes superconductivity, with the transition metal d-orbital e_g states serving as the origin of superconductivity. H₃V achieves a T_c of 17.18 K at 125 GPa.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.