Related papers: Structural and spin transitions in Fe$_{2}$O$_{3}$
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Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
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In double perovskite oxides (A$_2$BB$^\prime$O$_6$), magnetism often arises from diluted magnetic lattices, created by combining a perovskite structure with localized 3$d$ magnetic elements (B) alongside another perovskite lattice…
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A-122 pnictides (A an alkaline earth element) possess striped antiferromagnetic states of orthorhombic (OR) symmetry and nonmagnetic states of tetragonal (T) symmetry. Based on total energy calculations, we show that the T = 0K…
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Structural, magnetic and electrical-transport properties of {\alpha}-LiFeO2, crystallizing in the rock salt structure with random distribution of Li and Fe ions, have been studied by synchrotron X-ray diffraction, 57Fe M\"ossbauer…
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The properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudospin Hamiltonian with…
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Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…