Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7987918 | Solid State Communications | 2018 | 5 Pages |
Abstract
The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30â¯K-1000â¯K. The calculated lattice thermal conductivity 13.89â¯W/(mâ¯K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Ting Liang, Wen-Qi Chen, Cui-E. Hu, Xiang-Rong Chen, Qi-Feng Chen,