First-principles calculations of the stability and electronic properties of KHn under pressure

IF 1 3区物理与天体物理 Q4 PHYSICS, APPLIED

Physica C-superconductivity and Its Applications Pub Date : 2025-12-15 Epub Date: 2025-10-16 DOI:10.1016/j.physc.2025.1354811

Meng Wang , Zhi-Yuan Qiu , Zheng-Tang Liu , Juan Gao

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Abstract

In this paper, based on thermodynamic and dynamic stability, the stable KH_n (n = 3, 5, 8, 9, 10, 11, 12) systems and their range of stable intervals were determined. The pressure range for metallization has been determined. The formation enthalpy, band structure, density of states (DOS), and phonon spectrum were further studied. It is found that both KH₃ and KH₅ can be metallized in a monoclinic crystal system containing H₃^⁻ units, which indicates that the appearance of H₃^⁻ units is conducive to their metallization. Additionally, KH₅ and KH₁₀ possess a special layered structure similar to that of solid hydrogen—this similarity highlights the significant influence of hydrogen (H) on their structural composition. Through the specific analysis of KH₅ and KH₁₀, it is found that the density of states at the Fermi level is mainly contributed by hydrogen atoms, and the electron delocalization of hydrogen sublattice is the main reason for the metallization of the compound. This study has reference significance for the metallization mechanism of alkali metal hydrides.

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压力下KHn的稳定性和电子性质的第一性原理计算

本文基于热力学稳定性和动力学稳定性，确定了稳定的KHn （n = 3、5、8、9、10、11、12）系统及其稳定区间范围。确定了金属化的压力范围。进一步研究了形成焓、能带结构、态密度（DOS）和声子谱。发现KH3和KH5都可以在含有H3⁻单位的单斜晶体体系中被金属化，这说明H3⁻单位的出现有利于它们的金属化。此外，KH5和KH10具有与固体氢相似的特殊层状结构，这种相似性突出了氢(H)对其结构组成的重要影响。通过对KH5和KH10的具体分析，发现费米能级的态密度主要由氢原子贡献，氢亚晶格的电子离域是化合物金属化的主要原因。本研究对探讨碱金属氢化物的金属化机理具有参考意义。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physica C-superconductivity and Its Applications 物理-物理：应用

CiteScore

2.70

自引率

11.80%

发文量

102

审稿时长

66 days

期刊介绍： Physica C (Superconductivity and its Applications) publishes peer-reviewed papers on novel developments in the field of superconductivity. Topics include discovery of new superconducting materials and elucidation of their mechanisms, physics of vortex matter, enhancement of critical properties of superconductors, identification of novel properties and processing methods that improve their performance and promote new routes to applications of superconductivity. The main goal of the journal is to publish: 1. Papers that substantially increase the understanding of the fundamental aspects and mechanisms of superconductivity and vortex matter through theoretical and experimental methods. 2. Papers that report on novel physical properties and processing of materials that substantially enhance their critical performance. 3. Papers that promote new or improved routes to applications of superconductivity and/or superconducting materials, and proof-of-concept novel proto-type superconducting devices. The editors of the journal will select papers that are well written and based on thorough research that provide truly novel insights.