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Title: Compressive sensing lattice dynamics. I. General formalism

Abstract

Ab initio calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi)harmonic approximation (i.e., assuming noninteracting phonons with infinite lifetimes), but it remains difficult to treat anharmonicity in all but the simplest compounds. We detail a systematic information-theory-based approach to deriving ab initio anharmonic force constants: Compressive sensing lattice dynamics (CSLD). The non-negligible terms that are necessary to reproduce the first-principles calculated interatomic forces are automatically selected by minimizing the ℓ 1 norm (sum of absolute values) of the scaled force constants. Here, by using efficient sampling of the configuration space using a modest number of atomic configurations with quasirandom displacements, CSLD is well suited for deriving accurate anharmonic potentials for complex multicomponent compounds with large unit cells. We demonstrate the power and generality of CSLD by calculating the phonon lifetimes and thermal transport properties of type-I Si clathrates.

Authors:
ORCiD logo [1];  [2];  [3];  [4]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
  2. Univ. of California, Los Angeles, CA (United States). Dept. of Materials Science and Engineering
  3. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  4. 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:
1576906
Report Number(s):
LLNL-JRNL-736529
Journal ID: ISSN 2469-9950; PRBMDO; 888955
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:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhou, Fei, Nielson, Weston, Xia, Yi, and Ozoliņš, Vidvuds. Compressive sensing lattice dynamics. I. General formalism. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.184308.
Zhou, Fei, Nielson, Weston, Xia, Yi, & Ozoliņš, Vidvuds. Compressive sensing lattice dynamics. I. General formalism. United States. doi:10.1103/PhysRevB.100.184308.
Zhou, Fei, Nielson, Weston, Xia, Yi, and Ozoliņš, Vidvuds. Wed . "Compressive sensing lattice dynamics. I. General formalism". United States. doi:10.1103/PhysRevB.100.184308.
@article{osti_1576906,
title = {Compressive sensing lattice dynamics. I. General formalism},
author = {Zhou, Fei and Nielson, Weston and Xia, Yi and Ozoliņš, Vidvuds},
abstractNote = {Ab initio calculations have been successfully used for evaluating lattice dynamical properties of solids within the (quasi)harmonic approximation (i.e., assuming noninteracting phonons with infinite lifetimes), but it remains difficult to treat anharmonicity in all but the simplest compounds. We detail a systematic information-theory-based approach to deriving ab initio anharmonic force constants: Compressive sensing lattice dynamics (CSLD). The non-negligible terms that are necessary to reproduce the first-principles calculated interatomic forces are automatically selected by minimizing the ℓ1 norm (sum of absolute values) of the scaled force constants. Here, by using efficient sampling of the configuration space using a modest number of atomic configurations with quasirandom displacements, CSLD is well suited for deriving accurate anharmonic potentials for complex multicomponent compounds with large unit cells. We demonstrate the power and generality of CSLD by calculating the phonon lifetimes and thermal transport properties of type-I Si clathrates.},
doi = {10.1103/PhysRevB.100.184308},
journal = {Physical Review B},
number = 18,
volume = 100,
place = {United States},
year = {2019},
month = {11}
}

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