教師資料查詢 | 類別: 期刊論文 | 教師: 薛宏中 Hsueh, Hung-chung (瀏覽個人網頁)

標題:Partitioning interatomic force constants for first-principles phonon calculations: applications to NaCl, PbTiO3, monolayer CrI3, and twisted bilayer graphene
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學期
出版(發表)日期2020/12/01
作品名稱Partitioning interatomic force constants for first-principles phonon calculations: applications to NaCl, PbTiO3, monolayer CrI3, and twisted bilayer graphene
作品名稱(其他語言)
著者Chi-Cheng Lee; Chin-En Hsu; Hung-Chung Hsueh
單位
出版者
著錄名稱、卷期、頁數Journal of Physics: Condensed Matter 33(5), 055902 (12 pages)
摘要First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response approach. With different manners, a supercell can be introduced in both methods. Unless the supercell is large enough, the interpolated phonon property highly depends on the shape and size of the supercell and the imposed periodicity could give unphysical results that can be easily overlooked. Along this line, we discuss how a traditional method can be used to partition the force constants at the supercell boundary and then propose a more flexible method based on the translational symmetry and interatomic distances. The partition method is also compatible with the mixed-space approach for describing LO–TO splitting. We have applied the proposed partition method to NaCl, PbTiO3, monolayer CrI3, and twisted bilayer graphene, where we show how the method can deliver reasonable results. The proper partition is especially important for studying moderate-size systems with low symmetry, such as two-dimensional materials on substrates, and useful for the implementation of phonon calculations in first-principles packages using atomic basis functions, where symmetry operations are usually not applied owing to the suitability for large-scale calculations.
關鍵字lattice dynamics;interatomic force constants;first principles
語言英文
ISSN1361-648X
期刊性質國外
收錄於SCI;
產學合作
通訊作者Hung-Chung Hsueh
審稿制度
國別英國
公開徵稿
出版型式,電子版,紙本
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