Using the density-functional-theory based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides AMg4Mn6O15 (A = K, Rb, Cs), which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a 2p orbital of O and a 3d orbital ofMn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.
|Publication status||Published - 2018 Feb 19|
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