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- W2005073657 abstract "We elucidate the microscopic mechanism that causes a suppression of ferroelectricity and an enhancement of octahedral rotations in EuTiO${}_{3}$ from first principles. We find that the hybridization of the rare-earth Eu 4$f$ states with the B-site Ti cation drives the system away from ferroelectricity. We also show that the magnetic order dependence of this hybridization is the dominant source of spin-phonon coupling in this material. Our results underline the importance of rare-earth $f$ electrons on the lattice dynamics and stability of these transition metal oxides." @default.
- W2005073657 created "2016-06-24" @default.
- W2005073657 creator A5014717264 @default.
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- W2005073657 date "2013-09-05" @default.
- W2005073657 modified "2023-10-16" @default.
- W2005073657 title "Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>from first principles" @default.
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- W2005073657 doi "https://doi.org/10.1103/physrevb.88.094103" @default.
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