教師資料查詢 | 類別: 期刊論文 | 教師: 李啟正 LEE, CHI-CHENG (瀏覽個人網頁)

標題: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
語言英文(美國)
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式,電子版
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