Unfolding first-principles band structures
學年 98
學期 2
出版（發表）日期 2010-05-24
作品名稱 Unfolding first-principles band structures
作品名稱（其他語言）
著者 Wei Ku; Tom Berlijn; Chi-Cheng Lee
單位
出版者
著錄名稱、卷期、頁數 Phys. Rev. Lett. 104(21), 216401
摘要 A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for a direct comparison with angle resolved photoemission spectroscopy experiments. With negligible computational expense via the use of Wannier functions, this simple method has great practical value in the studies of a wide range of materials containing impurities, vacancies, lattice distortions, or spontaneous long-range orders.
關鍵字
語言 en_US
ISSN
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 是
國別 USA
公開徵稿
出版型式 ,電子版
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117389 )