ELPH_LR

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ELPH_LR = [integer]
Default: ELPH_LR = 1

Description: Controls the treatment of the long-range part of the electron-phonon potential.

This tag controls the treatment of the long-range electrostatic contributions to the electron-phonon coupling arising in polar dielectric materials.

Mind: In this case, the required Born effective charges and dielectric tensor are read from the phelel_params.hdf5 file.

Modes

ELPH_LR ≤ 0: No long-range correction scheme is applied to the electron-phonon coupling. This is most likely very inaccurate for semiconductors and insulators with non-vanishing Born effective charge.
ELPH_LR = 1: Dipole corrections are applied to the electron-phonon coupling^[1].

References

↑ M. Engel, H. Miranda, L. Chaput, A. Togo, C. Verdi, M. Marsman, and G. Kresse, Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method, Phys. Rev. B 106, 094316 (2022).

[engel:prb:2022-1] M. Engel, H. Miranda, L. Chaput, A. Togo, C. Verdi, M. Marsman, and G. Kresse, Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method, Phys. Rev. B 106, 094316 (2022).

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