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This deformation occurs for small enough a FD energy broadening. This explains why it has not been reported so far. The present results have been obtained independently with the ABINTT (http://www.abinit.org) and PWSCF (http://www.pwscf.org) codes.
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The phonon band structures are obtained by a special interpolation technique [15] based on the explicit calculation of the dynamical matrices on a 20 q-point grid.
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36
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18244390689
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CDW can be estimated to lie with 300 K and 400 K.
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The "large radius" limit (graphite) has been addressed in S. Piscanec et al., Phys. Rev. Lett. 93, 185503 (2004).
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18244382763
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note
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n(q) can be obtained by setting the g coefficients to one in Eq. (2). It is a measure of "phase space availability" for electrons to be scattered by phonons of wave vector q.
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47
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18244387660
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note
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F.
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