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 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.
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語言英文
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期刊性質國外
收錄於SCI;
產學合作
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審稿制度
國別英國
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