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