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- W2531359575 abstract "Several promising applications of amorphous titanium dioxide, $a{mathrm{TiO}}_{2}$, have appeared recently, but the correlation between electronic properties and atomic short-range structural order is poorly understood. Herein we show that structural disorder yields local undercoordinated ${mathrm{TiO}}_{x}$ units which influence electronic hybridization of $text{Ti-}[4p]$ and $text{Ti-}[3d]$ orbitals with a low crystal-field splitting $[E({e}_{g})ensuremath{-}E({t}_{2g})=2.4ifmmodepmelsetextpmfi{}0.3phantom{rule{0.16em}{0ex}}mathrm{eV}]$. The short-range order and electronic properties of $a{mathrm{TiO}}_{2}$ thin-film oxides are described through an integrated approach based on x-ray-absorption experiments and ab initio computational simulations where the energy splitting of the electronic levels in the $text{Ti-}[4pensuremath{-}3d]$ manifold are analyzed. Structural disorder provides enough $pensuremath{-}d$ orbital mixing for the hybridized electronic transitions from the $text{Ti-}[1s]$ core level into the $[mathrm{Ti}ensuremath{-}{t}_{2g}]$ and $[mathrm{Ti}ensuremath{-}{e}_{g}]$ bands [$1sensuremath{rightarrow}4pensuremath{-}3d$ excitations], to be allowed. This yields an intense pre-edge structure in the Ti $K$-edge x-ray-absorption near-edge structure spectrum of $a{mathrm{TiO}}_{2}$, which is consistent with the projected density of states on the photoabsorbing Ti atoms." @default.
- W2531359575 created "2016-10-21" @default.
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- W2531359575 date "2016-10-14" @default.
- W2531359575 modified "2023-10-14" @default.
- W2531359575 title "Electronic transitions induced by short-range structural order in amorphous<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W2531359575 doi "https://doi.org/10.1103/physrevb.94.165129" @default.
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