Image charge interaction correction in charged-defect calculation

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 new defect screening model where the use of 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. The proposed new defect screening model will also shed new light on understanding the defect screening properties and can be applied to other defect systems.

References in corpus (8)

• Optimized norm-conserving Vanderbilt pseudopotentials
• Electrostatics-based finite-size correction for first-principles point defect calculations
• Theory of the ground state spin of the NV- center in diamond: II. Spin solutions, time-evolution, relaxation and inhomogeneous dephasing
• Theory of the ground state spin of the NV- center in diamond: I. Fine structure, hyperfine structure, and interactions with electric, magnetic and strain fields
• Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant
• An \emph{ab initio} study on split silicon-vacancy defect in diamond: electronic structure and related properties
• Anisotropic charge screening and supercell size convergence of defect formation energies
• Finite-size corrections for defect-involving vertical transitions in supercell calculations

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