First-Principles Studies on the Structural and Electronic Properties of α-Na2FePO4F with Strong Antisite Disorder
Jingjin Chen,
Li-Hong Zhang,
Zhishuo Li
et al.
Abstract:Polyanionic Na2FePO4F is one of
the most
important cathode materials for sodium-ion batteries. The orthorhombic
β-Na2FePO4F material has been studied
extensively and intensively since it was proposed. In this article,
a novel monoclinic sodium phosphate fluoride α-Na2FePO4F is concerned. Kirsanova’s experiment showed
that Na and Fe ions in α-Na2FePO4F are
prone to antisite, leading to strong antisite disorder. Through first-principle
calculations, we show that the steric effect, the magnetic exchange
and super… Show more
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