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

Article

关键词: ANISOTROPIC THERMAL-CONDUCTIVITY;    ISOTOPE SCATTERING;    ELASTIC PROPERTIES;    GRAPHITE;    GRAPHENE;    SIZE;   

DOI  :  10.1103/PhysRevB.98.241405

来源: SCIE

【 摘 要 】

Symmetry and dimensionality are essential factors defining lattice dynamics and conductivity (kappa). 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 kappa and large kappa anisotropy. Curiously, intercalation of large X atoms binds chains more strongly, reducing the volume, yet gives lower kappa and transforms the electronic behavior. Insights developed here can be more generally applied to other materials and provide avenues for predictive materials design.

【 授权许可】

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