Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions

Fei Zhou (周非), Babak Sadigh, Daniel Åberg, Yi Xia, and Vidvuds Ozoliņš
Phys. Rev. B 100, 184309 – Published 20 November 2019

Abstract

We apply the compressive sensing lattice dynamics method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon calculations, they are considerably more expensive or cumbersome to apply to certain solids, including structures with large unit cells or low symmetry, systems that require more expensive electronic structure treatment, and polar semiconductors/insulators. In the latter case, we propose an approach based on a corrected long-range force constant model with proper treatment of the acoustic sum rule and the symmetric on-site force constant matrix. Our approach is demonstrated to be accurate and efficient for these systems through case studies of NaCl, CeO2, Y3Al5O12, and La2Fe14B.

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  • Received 22 May 2018
  • Revised 4 November 2019

DOI:https://doi.org/10.1103/PhysRevB.100.184309

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Fei Zhou (周非)*, Babak Sadigh, and Daniel Åberg

  • Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

Yi Xia

  • Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60201, USA

Vidvuds Ozoliņš

  • Department of Applied Physics, Yale University, New Haven, Connecticut 06520, USA and Yale Energy Sciences Institute, Yale University, West Haven, Connecticut 06516, USA

  • *fzhou@llnl.gov

See Also

Compressive sensing lattice dynamics. I. General formalism

Fei Zhou (周非), Weston Nielson, Yi Xia, and Vidvuds Ozoliņš
Phys. Rev. B 100, 184308 (2019)

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Vol. 100, Iss. 18 — 1 November 2019

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