论文标题
三元银氟化物AGMF4（M = CO，Ni，Cu）形成的理论研究在压力长达20 GPA时
Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
论文作者
论文摘要
仅知道几种轴承Ag（II）阳离子和其他过渡金属阳离子的化合物。在本文中，我们在1：1的稳定性三元银（II）氟化物（II）的稳定性和晶体结构中，在压力范围内的1：1化学计量范围为1：1的化学计量，在密度功能理论框架内，最高为20 GPA至20 GPA。计算表明，AGCOF4可以在环境条件下已合成，但是该化合物将携带Dimagnetic Ag（I）和高旋转CO（III）。但是，在7-14和8-15 GPA的压力窗口中，可以合成具有Cu和Ni的Ag（II）的压力三元氟化物。所有标题化合物将是半导体和磁性排序的。
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1 stoichiometry at pressure range from 0 GPa up to 20 GPa within the frame of Density Functional Theory. Calculations show that AgCoF4 could be synthesized already at ambient conditions but this compound would host diamagnetic Ag(I) and high-spin Co(III). However, at increased pressure ternary fluorides of Ag(II) featuring Cu and Ni could be synthesized, in the pressure windows of 7-14 and 8-15 GPa, respectively. All title compounds would be semiconducting and magnetically ordered.
