Author(s): Suo, ZJ (Suo, Zhao-Jun); Luo, JW (Luo, Jun-Wei); Li, SS (Li, Shu-Shen); Wang, LW (Wang, Lin-Wang)

Source: PHYSICAL REVIEW B Volume: 102 Issue: 17 Article Number: 174110 DOI: 10.1103/PhysRevB.102.174110 Published: NOV 30 2020

Abstract: Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of methods have been proposed to eliminate such image Coulomb interaction, most of the previous schemes are based on a rough approximation of the defect charge screening. In this work, we present a rigorous derivation of the image charge interaction with a defect screening model where the use of a bulk macroscopic dielectric constant can be avoided. We have verified this approach in comparison with a widely used approach for 12 different defects. Our correction scheme offers a much faster convergence concerning the supercell size for cases with considerable image charge interactions. In those cases, we also found that the nonlinear dielectric screening might play an important role. Our proposed defect screening model will also shed new light on understanding the defect screening properties and can be applied to other defect systems.

Accession Number: WOS:000594081700001

ISSN: 2469-9950

eISSN: 2469-9969

Full Text: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.174110