Absolute Binding Energies of Core levels in Solids from First Principles
學年 105
學期 1
出版（發表）日期 2017-01-09
作品名稱 Absolute Binding Energies of Core levels in Solids from First Principles
作品名稱（其他語言）
著者 Taisuke Ozaki; Chi-Cheng Lee
單位
出版者
著錄名稱、卷期、頁數 Phys. Rev. Lett. 118(2), 026401
摘要 A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in the framework of density functional theory. The spurious interaction of core holes between supercells is avoided by the exact Coulomb cutoff method, while the variational penalty functional enables us to treat multiple splittings due to chemical shift, spin-orbit coupling, and exchange interaction on equal footing, both of which are not accessible by previous methods. It is demonstrated that the absolute binding energies of core levels for both metals and insulators are calculated by the proposed method in a mean absolute (relative) error of 0.4 eV (0.16%) for eight cases compared to experimental values measured with x-ray photoemission spectroscopy within a generalized gradient approximation to the exchange-correlation functional.
關鍵字
語言 en_US
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 USA
公開徵稿
出版型式 ,電子版
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117201 )