Partitioning interatomic force constants for first-principles phonon calculations: applications to NaCl, PbTiO3, monolayer CrI3, and twisted bilayer graphene
學年 109
學期 1
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 en
ISSN 1361-648X
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 是
國別 GBR
公開徵稿
出版型式 ,電子版,紙本
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