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

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. Here, our approach is demonstrated to be accurate and efficient for these systems through case studies of NaCl, CeO 2, Y 3Al 5O 12, and La 2Fe 14B.

Authors:
ORCiD logo [1];  [1];  [1];  [2];  [3]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
  2. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  3. Yale Univ., New Haven, CT (United States). Dept. of Applied Physics; Yale Univ., West Haven, CT (United States). Yale Energy Sciences Inst.
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1576908
Report Number(s):
LLNL-JRNL-726598
Journal ID: ISSN 2469-9950; PRBMDO; 876465
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 18; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhou, Fei, Sadigh, Babak, Åberg, Daniel, Xia, Yi, and Ozoliņš, Vidvuds. Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.184309.
Zhou, Fei, Sadigh, Babak, Åberg, Daniel, Xia, Yi, & Ozoliņš, Vidvuds. Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions. United States. doi:10.1103/PhysRevB.100.184309.
Zhou, Fei, Sadigh, Babak, Åberg, Daniel, Xia, Yi, and Ozoliņš, Vidvuds. Wed . "Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions". United States. doi:10.1103/PhysRevB.100.184309.
@article{osti_1576908,
title = {Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions},
author = {Zhou, Fei and Sadigh, Babak and Åberg, Daniel and Xia, Yi and Ozoliņš, Vidvuds},
abstractNote = {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. Here, our approach is demonstrated to be accurate and efficient for these systems through case studies of NaCl, CeO2, Y3Al5O12, and La2Fe14B.},
doi = {10.1103/PhysRevB.100.184309},
journal = {Physical Review B},
number = 18,
volume = 100,
place = {United States},
year = {2019},
month = {11}
}

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