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• W2014284718 abstract "The electronic structure and phonon modes of ${mathrm{Ca}}_{2}mathrm{Cu}{mathrm{O}}_{2}{mathrm{Cl}}_{2}$ have been calculated using hybrid density functional theory (HDFT) methods. The material is correctly predicted to be an antiferromagnetic insulator with a band gap of around $2phantom{rule{0.3em}{0ex}}mathrm{eV}$. Lattice parameters and atomic positions are in good agreement with experiment with a maximum error in lattice constant less than 2%. Phonon modes were calculated using HDFT Hamiltonians containing Hartree-Fock (HF) exchange with weights of 0.2, 0.3, or 0.4. Phonon mode frequencies typically shift upward by 4% on increasing the HF exchange weight by 0.1. Computed Cu-O stretching modes of ${E}_{u}$ symmetry at 615 and $334phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$ are in good agreement with recently reported IR absorption frequencies at 620 and $350phantom{rule{0.3em}{0ex}}{mathrm{cm}}^{ensuremath{-}1}$." @default.
• W2014284718 created "2016-06-24" @default.
• W2014284718 creator A5052988454 @default.
• W2014284718 date "2008-03-10" @default.
• W2014284718 modified "2023-09-23" @default.
• W2014284718 title "Electronic structure and lattice vibrations ofCa2CuO2Cl2: A hybrid density functional study" @default.
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• W2014284718 doi "https://doi.org/10.1103/physrevb.77.115111" @default.
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