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- W2039922288 abstract "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." @default.
- W2039922288 created "2016-06-24" @default.
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- W2039922288 date "2013-04-19" @default.
- W2039922288 modified "2023-09-26" @default.
- W2039922288 title "Octahedral engineering of orbital polarizations in charge transfer oxides" @default.
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- W2039922288 doi "https://doi.org/10.1103/physrevb.87.155135" @default.
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