Universality in the Electronic Structure of 3d Transition Metal Oxides

Abstract

Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to explain certain properties associated with these compounds or in rare cases few members of a family are investigated to define a particular trend exhibited by that family. Here, with the objective of generalization, we have investigated the electronic structure of three families of compounds, namely, highly symmetric cubic mono-oxides, symmetry-lowered spinels and asymmetric olivine phosphates, through density functional calculations. From the results we have developed empirical hypotheses involving electron hopping, electron-lattice coupling, Hund's rule coupling, strong correlation and d-band filling. These hypotheses, classified through the point group symmetry of the transition metal - oxygen complexes, can be useful to understand and predict the electronic and magnetic structure of 3d TMOs.

20 pages,23 figures

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Cited by in corpus (7)

• Ferroelectric order associated with an ordered occupancy at the octahedral site of the inverse spinel structure of multiferroic NiFe2O4
• Development of short and long-range magnetic order in the double perovskite based frustrated triangular lattice antiferromagnet Ba2MnTeO6
• Electronic structure and magnetic properties of 3d-4f double perovskite material
• Magnetic Fluctuations and the Spin-Orbit Interaction in Mott Insulating CoO
• Quantum well structure of a double perovskite superlattice and formation of a spin-polarized two-dimensional electron gas
• Stabilization of A-site ordered perovskites and formation of spin-half antiferromagnetic lattice: CaCu${}_3$Ti${}_4$O${}_{12}$ and CaCu${}_3$Zr${}_4$O${}_{12}$
• Pbnm to R3-c phase transformation in (1-x)LaFeO3.xLaMnO3 solid solution due to modifications in structure, octahedral tilt and valence states of Fe-Mn