Octahedral Engineering of Orbital Polarizations in Charge Transfer OxidesReportar como inadecuado



 Octahedral Engineering of Orbital Polarizations in Charge Transfer Oxides


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Negative charge transfer $AB$O$ 3$ oxides may undergo electronic metal-insulator transitions MIT concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase or both rotations of adjacent octahedra that buckle the $B$-O-$B$ bond angle away from 180$^\circ$. Using density functional theory with the PBEsol$+U$ approach, we describe a novel octahedral engineering avenue to control the $B$ 3d and O $2p$ orbital polarization through enhancement of the $B$O$ 6$ rotation -sense- rather than solely through conventional changes to the $B$-O bond lengths, \emph{i.e.} crystal field distortions. Using CaFeO$ 3$ as a prototypical material, we show the flavor of the octahedral rotation pattern when combined with strain-rotation coupling and thin film engineering strategies offers a promising avenue to fine tune orbital polarizations near electronic phase boundaries.



Autor: Antonio Cammarata; James M. Rondinelli

Fuente: https://archive.org/



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