Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials

TL;DR

This study systematically explores the energy landscapes and phase competition in various Kagome materials through high-throughput density functional theory calculations, identifying stable compounds and electronic structure patterns to guide future material discovery.

Contribution

It introduces a large-scale computational screening of Kagome materials with element substitutions, revealing stable compounds and electronic structure trends.

Findings

48 thermodynamically stable Kagome materials identified

Comparison of phase stability across different compositions

Electronic structure patterns linked to element substitutions

Abstract

Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials. In this work, we performed element substitutions on CsV3Sb5 with space group P6/mmm, TbMn6Sn6 with space group P6/mmm, and CsV6Sb6 with space group R-3 m, respectively, as the parent compounds. A total of 4158 materials were obtained through element substitutions, and these materials were then calculated via density function theory in high-throughput mode. Afterward, 48 materials were identified with high thermodynamic stability (E_hull<5meV/atom). Furthermore, we compared the thermodynamic stability of three different phases with the same elemental composition and predicted some competing phases that may arise during material synthesis. Finally, by calculating the electronic structures of these materials, we attempted to identify patterns in the electronic structure variations as the elements change. This work provides guidance for discovering promising AM3X5/AM6X6 Kagome materials from a vast phase space.