Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Page Number
241405
Volume
98
Issue
24
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.
