20 GPa压力下三元氟化银AgMF4（M = Co，Ni，Cu）形成的理论研究
Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
摘要：
只有几种带有Ag（II）阳离子和其他过渡金属阳离子的化合物是已知的。在此，我们在密度泛函理论的框架内，预测了在0 ~ 20 GPa压力范围内，化学计量比为1：1的银（II）氟化物的稳定性和晶体结构.计算表明，AgCoF 4可以在环境条件下合成，但这种化合物将承载抗磁性Ag（I）和高自旋Co（III）。然而，在增加的压力下，可以分别在7-14和8-15 GPa的压力窗口中合成以Cu和Ni为特征的Ag（II）的三元氟化物。所有的标题化合物都是半导体和磁性有序的。
英文摘要：
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.
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