基于第一性原理的金属导热性能研究
崔洋1, 李寿航2, 应韬1(
), 鲍华2, 曾小勤1
), 鲍华2, 曾小勤1
Research on the Thermal Conductivity of Metals Based on First Principles
CUI Yang1, LI Shouhang2, YING Tao1(), BAO Hua2, ZENG Xiaoqin1
), BAO Hua2, ZENG Xiaoqin1
图2. 基于DFT与MLWFs的Al、Mg和Zn的电子能带结构比较
Fig.2. Comparisons of the electronic band structures based on density functional theory (DFT) and maximally localized Wannier functions (MLWFs) of Al (a), Mg (b), and Zn (c) (The open circles are the band structures calculated based on DFT, and the solid lines represent the band structures calculated by MLWFs)
