Using High Multipolar Orders to Reconstruct the Sound Velocity in Piezoelectrics from Lattice Dynamics

Miquel Royo, Konstanze R. Hahn, and Massimiliano Stengel
Phys. Rev. Lett. 125, 217602 – Published 20 November 2020
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Abstract

Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the framework of density-functional perturbation theory. However, well-established techniques can run into trouble (or even catastrophically fail) in the case of piezoelectric materials, where the acoustic branches hardly reproduce the physically correct sound velocity. Here we identify the culprit in the higher-order multipolar interactions between atoms and demonstrate an effective procedure that fixes the aforementioned issue. Our strategy drastically improves the predictive power of perturbative lattice-dynamical calculations in piezoelectric crystals and is directly implementable for high-throughput generation of materials databases.

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  • Received 19 April 2020
  • Accepted 19 October 2020

DOI:https://doi.org/10.1103/PhysRevLett.125.217602

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Miquel Royo1,*, Konstanze R. Hahn1, and Massimiliano Stengel1,2,†

  • 1Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Campus UAB, 08193 Bellaterra, Spain
  • 2ICREA—Institució Catalana de Recerca i Estudis Avançats, 08010 Barcelona, Spain

  • *mroyo@icmab.es
  • mstengel@icmab.es

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Issue

Vol. 125, Iss. 21 — 20 November 2020

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