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ABINIT is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (http://www.ABINIT.org). It relies on an efficient fast fourier transform algorithm (Ref. 43) for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method (Ref. 44) and on a potential-based conjugate gradient algorithm for the determination of the self-consistent potential (Ref. 45). Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in Ref. 33 while Ref. 34 presents the subsequent computation of dynamical matrices, Born effective charge tensors, dielectric permittivity tensors, and interatomic force constants.
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33
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33646599445
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note
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-1) in agreement with Ref. 39. Therefore the calculated frequencies, the IR absorption spectra, the Raman peak positions, and the static dielectric constant presented here correspond to a pseudographitic phase. This model structure is obtained by reducing the original P6m2 to P1 and fully relaxing the structural parameters and the atomic positions. The other properties in Table I are for the original phase.
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40
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33646631646
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note
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4 change by less than 6% when a pressure of ± 15 GPa is applied to the crystal structure (resulting in a volume variation of ±4%). This gives an insight on the effect of the possible presence of residual strain in the synthesized samples.
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