氟化银AgF $_2$中的电荷有序机制
Charge ordering mechanism in silver fluoride AgF$_2$
摘要：
用密度泛函理论研究了氧铜酸盐的银类似物AgF $_2$中的Mott-Hubbard竞争和价间电荷转移机制.我们发现，在降低的温度和电子相关性AgF $_2$成为金属和动态不稳定的CDW声子模式，促进电荷有序。CDW不稳定性与Kohn异常和费米面嵌套密切相关。解释了长期以来提出的KBrF $_4$型CDW Ag $^{1+/3+}$ F $_2$结构及其向基态Ag $^{2+}$ F $_2$相的转变。我们的研究结果指出，在看似简单的二元金属氟化物的晶格，电荷和自旋自由度之间的密切相互作用。
英文摘要：
Using Density Functional Theory, competition between Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF$_2$, an important silver analogue of oxocuprates. We show that at reduced temperature and electron correlations AgF$_2$ becomes metallic and dynamically unstable in respect to CDW phonon modes that promote charge ordering. The CDW instability is closely related to Kohn anomaly and Fermi surface nesting. The long advocated KBrF$_4$ type CDW Ag$^{1+/3+}$F$_2$ structure and its facile transformation to the ground state Ag$^{2+}$F$_2$ phase is explained. Our results point out to intimate interplay between lattice, charge and spin degrees of freedom in seemingly simplistic binary metal fluoride.
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