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Advances in Solid State Physics 37 pp 99–124Cite as

Ab initio lattice dynamics: Methods, results, and applications

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Part of the book series: Advances in Solid State Physics ((ASSP,volume 37))

Abstract

The density-functional perturbation theory (DFPT) introduced by Baroni and co-workers, allows for the ab initio (parameter-free) calculation of lattice-dynamical properties. The method is sketched and set into relation to other approaches. Biased by personal view, we present current applications of the DFPT to the calculation of the harmonic lattice dynamics, i.e., phonon dispersion curves and eigenvectors for various systems ranging from insulators to metals. Since the phonon frequencies and eigenvectors are in extremely good agreement with the available experimental data the calculations have a very reliable predictive power for a number of crystals which have not yet been experimentally investigated. Within and beyond the harmonic approximation several thermal quantities can be calculated such as heat capacity, Debye-Waller factors, cumulants (for EXAFS experiments), and others, often with a precision exceeding the experimental one. Last but not least, the combination of the results of the DFPT with frozen-phonon techniques allows a straightforward calculation of nonlinear coefficients of the lattice potential such as anharmonic coupling coefficients, nonlinear dipole-moment coefficients, and Raman coupling constants. Within this context, numerical results are presented for Grüneisen constants, thermal expansion coefficients, various pressure and temperature effects, and Raman and infrared two-phonon spectra.

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  1. Theoretische Physik, Universität Regensburg, D-93040, Regensburg

    D. Strauch, P. Pavone, A. P. Mayer, K. Karch, H. Sterner, A. Schmid, Th. Pletl, R. Bauer & M. Schmitt

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  1. D. Strauch
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  2. P. Pavone
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  3. A. P. Mayer
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  4. K. Karch
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  5. H. Sterner
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  6. A. Schmid
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  7. Th. Pletl
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  8. R. Bauer
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  9. M. Schmitt
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Editor information

Reinhard Helbig

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© 1998 Friedr. Vieweg & Sohn Verlagsgesellschaft mbH

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Strauch, D. et al. (1998). Ab initio lattice dynamics: Methods, results, and applications. In: Helbig, R. (eds) Advances in Solid State Physics 37. Advances in Solid State Physics, vol 37. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0108241

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  • DOI: https://doi.org/10.1007/BFb0108241

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41574-9

  • Online ISBN: 978-3-540-44556-2

  • eBook Packages: Springer Book Archive

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