YPHON: A package for calculating phonons of polar materials

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accuracy of the force constants calculated in the real space and the dipole-dipole interactions in the reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials. In this paper, an efficient C++ implementation of the mixed-space approach, YPHON, is provided as open source, including demos and Linux scripts for extracting input data to YPHON from the output of VASP.5. The functions of the current package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states; (3) the neutron scattering section weighted phonon density of state; (4) the phonons of the high symmetry structure using the force constants from low symmetry structure; (5) the phonon dispersions of random alloys; and (6) the analysis of the vibrational modes using the point group theory.

Original languageEnglish (US)
Pages (from-to)2950-2968
Number of pages19
JournalComputer Physics Communications
Volume185
Issue number11
DOIs
StatePublished - Nov 2014

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Phonons
phonons
Dispersions
Point groups
Group theory
dipoles
Neutron scattering
group theory
symmetry
vibration mode
neutron scattering
output
interactions

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

Cite this

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title = "YPHON: A package for calculating phonons of polar materials",
abstract = "In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accuracy of the force constants calculated in the real space and the dipole-dipole interactions in the reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials. In this paper, an efficient C++ implementation of the mixed-space approach, YPHON, is provided as open source, including demos and Linux scripts for extracting input data to YPHON from the output of VASP.5. The functions of the current package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states; (3) the neutron scattering section weighted phonon density of state; (4) the phonons of the high symmetry structure using the force constants from low symmetry structure; (5) the phonon dispersions of random alloys; and (6) the analysis of the vibrational modes using the point group theory.",
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YPHON : A package for calculating phonons of polar materials. / Wang, Yi; Chen, Long Qing; Liu, Zi Kui.

In: Computer Physics Communications, Vol. 185, No. 11, 11.2014, p. 2950-2968.

Research output: Contribution to journalArticle

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