Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 123, Issue -, Pages 133-149Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2018.04.009
Keywords
Band theory; Electronic structure; Strong correlation; Transition metal oxide; DFT
Funding
- Department of Science and Technology, India [EMR/2016/003791]
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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 less explored 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.
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