Symmetry-driven phonon chirality and transport in one-dimensional and bulk B a3 N -derived materials

Tribhuwan Pandey; Carlos A. Polanco; Valentino R. Cooper; David S. Parker; Lucas Lindsay

doi:10.1103/PhysRevB.98.241405

Symmetry-driven phonon chirality and transport in one-dimensional and bulk B a3 N -derived materials

Tribhuwan Pandey, Carlos A. Polanco, Valentino R. Cooper, David S. Parker, Lucas Lindsay

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30 Scopus citations

Abstract

Symmetry and dimensionality are essential factors defining lattice dynamics and conductivity (κ). Here, we critically examine these via ab initio Boltzmann transport applied to single chain and bulk electride Ba3N and Ba3NX (X=Sb,Bi). Chiral phonons in one-dimensional chains obey new symmetry-based scattering rules that limit thermal resistance. Weak chain coupling breaks these in the bulk, giving lower κ and large κ anisotropy. Curiously, intercalation of large X atoms binds chains more strongly, reducing the volume, yet gives lower κ and transforms the electronic behavior. Insights developed here can be more generally applied to other materials and provide avenues for predictive materials design.

Original language	English
Journal	Physical Review B
Volume	98
Issue number	24
DOIs	https://doi.org/10.1103/PhysRevB.98.241405
State	Published - Dec 4 2018

Funding

Acknowledgments. We acknowledge support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

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abstract = "Symmetry and dimensionality are essential factors defining lattice dynamics and conductivity (κ). Here, we critically examine these via ab initio Boltzmann transport applied to single chain and bulk electride Ba3N and Ba3NX (X=Sb,Bi). Chiral phonons in one-dimensional chains obey new symmetry-based scattering rules that limit thermal resistance. Weak chain coupling breaks these in the bulk, giving lower κ and large κ anisotropy. Curiously, intercalation of large X atoms binds chains more strongly, reducing the volume, yet gives lower κ and transforms the electronic behavior. Insights developed here can be more generally applied to other materials and provide avenues for predictive materials design.",

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AU - Pandey, Tribhuwan

AU - Polanco, Carlos A.

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AU - Parker, David S.

AU - Lindsay, Lucas

PY - 2018/12/4

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AB - Symmetry and dimensionality are essential factors defining lattice dynamics and conductivity (κ). Here, we critically examine these via ab initio Boltzmann transport applied to single chain and bulk electride Ba3N and Ba3NX (X=Sb,Bi). Chiral phonons in one-dimensional chains obey new symmetry-based scattering rules that limit thermal resistance. Weak chain coupling breaks these in the bulk, giving lower κ and large κ anisotropy. Curiously, intercalation of large X atoms binds chains more strongly, reducing the volume, yet gives lower κ and transforms the electronic behavior. Insights developed here can be more generally applied to other materials and provide avenues for predictive materials design.

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Symmetry-driven phonon chirality and transport in one-dimensional and bulk B a3 N -derived materials

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