超单元
悬空债券
外推法
静电学
电介质
材料科学
电子结构
空位缺陷
凝聚态物理
分子物理学
物理
量子力学
光电子学
雷雨
数学分析
数学
气象学
硅
作者
Hannu‐Pekka Komsa,Alfredo Pasquarello
标识
DOI:10.1103/physrevlett.110.095505
摘要
A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the electronic-structure calculation. Spurious electrostatic interactions are removed while retaining the dielectric and quantum-mechanical features of the system of interest, which may have no interface (bulk), a single interface or surface, or two interfaces. A pertinent extrapolation scheme validates the proposed corrections. Applications to the charged Cl vacancy at the surface of NaCl and to the dangling bond at the Si(100) surface show that the corrected formation energies are largely independent of the supercell dimensions and of the size of the vacuum region.
科研通智能强力驱动
Strongly Powered by AbleSci AI