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We do find (like other authors; see Ref. 21) an excess of modes at low frequencies compared with the Debye formula when diagonalizing the dynamical matrix. However, the maximum of this excess of modes is located at a frequency of about 2 THz, i.e., almost twice the experimental value. We think that this discrepancy is simply due to finite-size effects: by reducing the lowest frequency (Formula presented) one would shift this maximum excess of modes to lower frequencies.
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We do find (like other authors; see Ref. 21) an excess of modes at low frequencies compared with the Debye formula when diagonalizing the dynamical matrix. However, the maximum of this excess of modes is located at a frequency of about 2 THz, i.e., almost twice the experimental value. We think that this discrepancy is simply due to finite-size effects: by reducing the lowest frequency (Formula presented) one would shift this maximum excess of modes to lower frequencies.
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