Ferromagnetic Peierls insulator state in A Mg 4 Mn 6 O 15 ( A = K , Rb , Cs )

摘要: Using the density-functional-theory-based electronic structure calculations, we study state of recently discovered mixed-valent manganese oxides $A{\mathrm{Mg}}_{4}{\mathrm{Mn}}_{6}{\mathrm{O}}_{15}\phantom{\rule{0.28em}{0ex}}(A=\mathrm{K},\mathrm{Rb},\mathrm{Cs})$, which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that system may be described as three-dimensional arrangement one-dimensional chains $2p$ orbital O and $3d$ Mn running along three axes lattice. thereby argue in ground spin polarized due to double-exchange mechanism distorted by Peierls make insulating.