Stable Compositions, Structures and Electronic Properties in K–Ga Systems Under Pressure
Chao Wang, Yun-Xian Liu** , Xin Chen, Pin Lv, Hai-Rui Sun, Xiao-Bing Liu**
Laboratory of High Pressure Physics and Material Science, School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165
Abstract ：New stable stoichiometries in K–Ga systems are firstly investigated up to 100 GPa by the unbiased structure searching techniques. Six novel compositions as K$_{4}$Ga, K$_{3}$Ga, K$_{2}$Ga, KGa, KGa$_{2}$ and KGa$_{4}$ are found to be thermodynamically stable under pressure. Most of the predicted stable phases exhibit metallic character, while the $Fd\bar{3}m$ KGa phase behaves as a semiconductor with a bandgap $\sim $1.62 eV. Notably, the gallium atoms exhibit different interesting morphologies; e.g., Ga$_{2}$ units, zigzag chains, six rings and cage. We further investigate the bonding nature of K–Ga systems with help of electron localization function and Bader charge analyses. Strong covalent bonding characteristics are found between the Ga and Ga atoms, and ionic bonding patterns are observed between the K and Ga atoms. Meanwhile, we notice charge transferring from the K atom to the Ga atom in the K–Ga systems. The present results can be helpful for understanding the diverse structures and properties of K–Ga binary compounds at high pressures.
收稿日期: 2019-10-21
出版日期: 2020-01-18
:
62.50.-p
(High-pressure effects in solids and liquids)
61.50.Ks
(Crystallographic aspects of phase transformations; pressure effects)
71.20.-b
(Electron density of states and band structure of crystalline solids)
引用本文:
. [J]. 中国物理快报, 2020, 37(2): 26201-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/37/2/026201
或
https://cpl.iphy.ac.cn/CN/Y2020/V37/I2/26201
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2020, Vol. 37 
