Green-Kubo and Lorentz-model infrared dielectric functions of MgO and LiH become consistent when the Lorentz model uses a frequency-dependent phonon self-energy from MD and electronic polarization is included via an ε∞ multiplier or Born effective charges.
The other atomic parameters for MgO are given in Table I [61]
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Consistency between the Green-Kubo formula and Lorentz model for predicting the infrared dielectric function of polar materials
Green-Kubo and Lorentz-model infrared dielectric functions of MgO and LiH become consistent when the Lorentz model uses a frequency-dependent phonon self-energy from MD and electronic polarization is included via an ε∞ multiplier or Born effective charges.