Energy Landscape and Phase Competition of CsV_(3)Sb_(5),CsV_(6)Sb_(6)and TbMn_(6)Sn_(6)-Type Kagome Materials  

作　　者：蔡光辉 姜昱韬 周辉 喻泽 蒋坤 石友国 孟胜 刘淼 Guanghui Cai;Yutao Jiang;Hui Zhou;Ze Yu;Kun Jiang;Youguo Shi;Sheng Meng;Miao Liu(Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China;Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [2]School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100190,China [3]Songshan Lake Materials Laboratory,Dongguan 523808,China [4]Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Chinese Physics Letters》2023年第11期78-85,共8页中国物理快报（英文版）

基　　金：supported by the Chinese Academy of Sciences(Grant Nos.CASWX2023SF-0101,ZDBS-LY-SLH007 and XDB33020000);the National Key R&D Program of China(Grant No.2021YFA0718700)。

摘　　要：Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials.In this study,we performed element substitutions on CsV_(3)Sb_(5)with space group P 6/mmm,TbMn_(6)Sn_(6)with space group P 6/mmm,and CsV_(6)Sb_(6)with space group R3m,as the parent compounds.Totally 4158 materials were obtained through element substitutions,and these materials were then calculated via density functional theory in high-throughput mode.Afterwards,48 materials were identified with high thermodynamic stability(E_(hull)<5 meV/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 study provides guidance for discovering promising AM_(3)X_(5)/AM_(6)X_(6)Kagome materials from a vast phase space.

关 键 词：THERMODYNAMIC stability 

分 类 号：O413[理学—理论物理] TB34[理学—物理]