Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

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Article on the equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. In this work, the authors compare the dipole correction and Coulomb cutoff methods under the same conditions in the framework of plane-wave based density-functional theory.

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6 p.

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Yu, Liping; Ranjan, Vivek; Lu, W.; Bernholc, Jerry & Buongiorno Nardelli, Marco June 3, 2008.

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This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 135 times , with 5 in the last month . More information about this article can be viewed below.

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  • Yu, Liping North Carolina State University
  • Ranjan, Vivek North Carolina State University
  • Lu, W. North Carolina State University; Oak Ridge National Laboratory
  • Bernholc, Jerry North Carolina State University; Oak Ridge National Laboratory
  • Buongiorno Nardelli, Marco University of North Texas; North Carolina State University; Oak Ridge National Laboratory

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Description

Article on the equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. In this work, the authors compare the dipole correction and Coulomb cutoff methods under the same conditions in the framework of plane-wave based density-functional theory.

Physical Description

6 p.

Notes

Copyright 2008 American Physical Society. The following article appeared in Physical Review B, 77:24, http://link.aps.org/doi/10.1103/PhysRevB.77.245102

Abstract: In ab initio calculations of surfaces or nonperiodic systems, one frequently relies on the supercell approximation, where the periodic replicas of the system are separated by enough empty space to avoid spurious interactions between the successive images. However, a vacuum separation is not sufficient to screen the dipolar interaction that appears in asymmetrically charged or polar systems. The dipole correction and Coulomb cutoff methods are often used to eliminate such interaction between the periodic replicas. In this work, those methods are compared under the same conditions in the framework of plane-wave based density-functional theory. The dipole correction method is shown to be equivalent to the rigorous Coulomb cutoff formalism in the calculations of total energy, force, charge density, and self-consistent potential. We demonstrate that the band structures obtained by these methods coincide for the localized bound states and that the corrections have essentially no influence on the occupied energy bands, only substantially affecting the unoccupied bands. By comparing the results of the two methods, the localized bound states of interest can be easily distinguished from the highly delocalized unoccupied states using a relatively small supercell. This comparison offers substantial savings in the computational time when ascertaining convergence with supercell size. The accuracy of the dipole correction method is also confirmed by comparing the results for a model ferroelectric BaTiO₃ slab with a Berry-phase calculation of polarization for the bulk system.

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  • Physical Review B, 2008, College Park: American Physical Society

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  • Publication Title: Physical Review B
  • Volume: 77
  • Issue: 24
  • Pages: 6
  • Peer Reviewed: Yes

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UNT Scholarly Works

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  • June 3, 2008

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  • Nov. 22, 2013, 10:18 a.m.

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Yu, Liping; Ranjan, Vivek; Lu, W.; Bernholc, Jerry & Buongiorno Nardelli, Marco. Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations, article, June 3, 2008; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc234924/: accessed January 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.