Stable Compositions, Structures and Electronic Properties in K–Ga Systems Under Pressure

作     者：Chao Wang Yun-Xian Liu Xin Chen Pin Lv Hai-Rui Sun Xiao-Bing Liu 王超;刘云仙;陈欣;吕品;孙海瑞;刘晓兵

作者机构：Laboratory of High Pressure Physics and Material ScienceSchool of Physics and Physical EngineeringQufu Normal UniversityQufu 273165 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2020年第37卷第2期

页      面：39-42页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：the Shandong-Provincial Science Foundation(ZR2018PA010,ZR2017BA020,ZR2017BA012,ZR2019MA054 and 2019KJJ020) the National Natural Science Foundation of China(11704220,11674122,11804184,1180418 and 11974208) 

主　　题：bonding charge chains 

摘      要：New stable stoichiometries in K-Ga systems are firstly investigated up to 100 GPa by the unbiased structure searching *** novel compositions as K4Ga,K3Ga,K2Ga,KGa,KGa2 and KGa4 are found to be thermodynamically stable under *** of the predicted stable phases exhibit metallic character,while the Fd3m KGa phase behaves as a semiconductor with a bandgap ~1.62 ***,the gallium atoms exhibit different interesting morphologies;e.g.,Ga2 units,zigzag chains,six rings and *** further investigate the bonding nature of K-Ga systems with help of electron localization function and Bader charge *** covalent bonding characteristics are found between the Ga and Ga atoms,and ionic bonding patterns are observed between the K and Ga ***,we notice charge transferring from the K atom to the Ga atom in the K-Ga *** present results can be helpful for understanding the diverse structures and properties of K-Ga binary compounds at high pressures.