References

References#

This page presents the methodologies and software packages that the phelel and velph codes rely on.

VASP#

The electronic-structure calculations and the electron-phonon interaction properties are computed with the VASP code (https://www.vasp.at/). phelel prepares the inputs for VASP and post-processes its outputs; it cannot compute electron-phonon properties on its own.

The references recommended for citing VASP are:

  • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14251 (1994).

  • G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).

  • G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).

  • G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994) (ultrasoft pseudopotentials).

  • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999) (PAW method).

When using a specific VASP feature, such as the electron-phonon routines, also cite the papers listed in the corresponding page on the VASP wiki.

phonopy#

Harmonic phonon properties and the underlying crystal-structure and displacement handling build on phonopy (https://phonopy.github.io/phonopy/). See also the phonopy citation page.

  • A. Togo, L. Chaput, T. Tadano, and I. Tanaka, “Implementation strategies in phonopy and phono3py”, J. Phys. Condens. Matter 35, 353001 (2023).

  • A. Togo, “First-principles Phonon Calculations with Phonopy and Phono3py”, J. Phys. Soc. Jpn. 92, 012001 (2023).

phono3py#

Anharmonic phonon properties, including lattice thermal conductivity, are computed with phono3py (https://phonopy.github.io/phono3py/). See also the phono3py citation page.

  • A. Togo, L. Chaput, and I. Tanaka, “Distributions of phonon lifetimes in Brillouin zones”, Phys. Rev. B 91, 094306 (2015).

  • A. Togo, L. Chaput, T. Tadano, and I. Tanaka, “Implementation strategies in phonopy and phono3py”, J. Phys. Condens. Matter 35, 353001 (2023).

spglib#

Crystal symmetry, including space-group determination and primitive-cell reduction, is handled by spglib (https://spglib.readthedocs.io/).

  • A. Togo, K. Shinohara, and I. Tanaka, “Spglib: a software library for crystal symmetry search”, Sci. Technol. Adv. Mater. Methods 4, 2384822 (2024).

  • K. Shinohara, A. Togo, and I. Tanaka, “Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure”, Acta Cryst. A 79, 390-398 (2023) (magnetic space groups).

finufft#

The local potentials from VASP calculation results are interpolated using finufft. For more information and references on finufft, visit https://finufft.readthedocs.io/en/latest/refs.html.