Strain-dependent charge density wave stability in monolayer Kagome AV3Sb5 (A = K, Rb, Cs)

IF 2.4 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Current Applied Physics Pub Date : 2025-06-17 DOI:10.1016/j.cap.2025.06.008

Jun-Hee Im , Chang-Jong Kang , Chang-Youn Moon

引用次数: 0

Abstract

We perform first-principles calculations based on density-functional theory to study the stability of a charge density wave (CDW) phase in Kagome metals AV₃Sb₅ (A = K, Rb, Cs) in the monolayer form. The energy gain of the CDW formation from the pristine structure increases from A = K to Cs with the increasing lattice parameter. We find that the CDW phase is further stabilized by expanding the lattice for A = K while it is most stable around the equilibrium value in case of A = Cs, suggesting the lattice parameter as a main factor of differentiating the relative stability of the CDW phase among alkali elements for A. It is revealed that the maximum CDW stability is associated with the Fermi energy located in between two van Hove singularities each at Γ and M k-points, providing a comprehensive understanding of the CDW formation and its stability as a function of the strain as well as the alkali element in these materials.

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Kagome AV3Sb5单层膜应变相关电荷密度波稳定性（A = K, Rb, Cs）

本文采用基于密度泛函理论的第一性原理计算方法，研究了Kagome金属AV3Sb5 （a = K, Rb, Cs）中电荷密度波（CDW）相在单层结构中的稳定性。原始结构形成CDW的能量增益随着晶格参数的增大从A = K到Cs增大。我们发现车损险阶段进一步稳定通过扩大的晶格= K时最稳定在平衡值= c的情况下,建议晶格参数的主要因素区分车损险的相对稳定阶段在碱性元素A显示最大车损险稳定性与费米能级位于两个Γ和M k-points范霍夫奇点,提供了对CDW形成及其作为应变函数的稳定性以及这些材料中的碱元素的全面了解。

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

Current Applied Physics 物理-材料科学：综合

CiteScore

4.80

自引率

0.00%

发文量

213

审稿时长

33 days

期刊介绍： Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications. Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques. Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals. Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review. The Journal is owned by the Korean Physical Society.