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- W2021819984 startingPage "246001" @default.
- W2021819984 abstract "Elasticity tensor components, Cij, the crystallographic dependence of Poisson's ratio, the phase stability, and vibrational spectra are computed for nonmagnetic and magnetic CeMg (1:1 Ce:Mg) structures using density functional theory. Results from both the generalized gradient approximation (GGA), and the GGA+U, based upon an effective on-site Coulomb potential, Ueff, are investigated. The GGA low energy structure, with wavevector along [110], disagrees with experiment, while the [100] structure from experiment is predicted as the 0 K structure in the GGA+U. Accurate estimation of the 20 K Néel temperature can only be achieved with small Ueff, which suggests that CeMg is not a strongly correlated system. For all CeMg structures investigated, we find C11≈C44; this is consistent with the near equivalency of transverse and longitudinal sound speeds. The origin of this behavior is the negative stretching force constants for the interaction between the second- and third-nearest-neighbor Mg and Ce ions, respectively. Results are compared with neutron scattering experiments at 30 and 110 K." @default.
- W2021819984 created "2016-06-24" @default.
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- W2021819984 creator A5052271644 @default.
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- W2021819984 creator A5091161457 @default.
- W2021819984 date "2009-05-21" @default.
- W2021819984 modified "2023-10-16" @default.
- W2021819984 title "First-principles study of elastic and phonon properties of the heavy fermion compound CeMg" @default.
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- W2021819984 doi "https://doi.org/10.1088/0953-8984/21/24/246001" @default.
- W2021819984 hasPublicationYear "2009" @default.
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