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Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids

Publication ,  Journal Article
Stokes, HT; Boyer, L; Mehl, M
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 1996

We present a first-principles method [called spherical self-consistent atomic deformation (SSCAD)] for calculating the energy per unit cell in ionic crystalline solids. SSCAD is a density-functional method using the local-density approximation (LDA). Wave functions are localized about each ion, resulting in a single-particle Schrödinger’s equation for each ion. To simplify the calculation, we spherically average the potential energy in each of these equations. The electron density is determined from the self-consistent solution of these equations. SSCAD scales as order N and runs very fast, even for crystals with large unit cells. We discuss some of the limitations of SSCAD, and we give examples of using SSCAD to determine crystalline structure, phonon dispersion, elastic moduli, and charge transfer. © 1996 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1996

Volume

54

Issue

11

Start / End Page

7729 / 7736

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Stokes, H. T., Boyer, L., & Mehl, M. (1996). Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids. Physical Review B - Condensed Matter and Materials Physics, 54(11), 7729–7736. https://doi.org/10.1103/PhysRevB.54.7729
Stokes, H. T., L. Boyer, and M. Mehl. “Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids.” Physical Review B - Condensed Matter and Materials Physics 54, no. 11 (January 1, 1996): 7729–36. https://doi.org/10.1103/PhysRevB.54.7729.
Stokes HT, Boyer L, Mehl M. Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids. Physical Review B - Condensed Matter and Materials Physics. 1996 Jan 1;54(11):7729–36.
Stokes, H. T., et al. “Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids.” Physical Review B - Condensed Matter and Materials Physics, vol. 54, no. 11, Jan. 1996, pp. 7729–36. Scopus, doi:10.1103/PhysRevB.54.7729.
Stokes HT, Boyer L, Mehl M. Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids. Physical Review B - Condensed Matter and Materials Physics. 1996 Jan 1;54(11):7729–7736.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1996

Volume

54

Issue

11

Start / End Page

7729 / 7736

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences