Symmetry-driven phonon chirality and transport in one-dimensional and bulk Ba3N -derived materials

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

doi:10.1103/PhysRevB.98.241405

Title: Symmetry-driven phonon chirality and transport in one-dimensional and bulk $B a_{3} N$ -derived materials

Journal Article · 04 December 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.98.241405 · OSTI ID:1484988

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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. As a result, insights developed here can be more generally applied to other materials and provide avenues for predictive materials design.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1484988

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Symmetry-driven phonon chirality and transport in one-dimensional and bulk $B a_{3} N$ -derived materials