Unfolding method for first-principles LCAO electronic structure calculations
學年 102
學期 1
出版（發表）日期 2013-08-02
作品名稱 Unfolding method for first-principles LCAO electronic structure calculations
作品名稱（其他語言）
著者 Chi-Cheng Lee; Yukiko Yamada-Takamura; Taisuke Ozaki
單位
出版者
著錄名稱、卷期、頁數 J. Phys.: Condens. Matter 25(34), p.345501
摘要 Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method.
關鍵字
語言 en
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 GBR
公開徵稿
出版型式 ,電子版
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機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117175 )