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Calculation of polarization using a density functional method with localized charge

Boyer1, Stokes, Mehl

  • 1Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C. 20375-5345, USA.

Physical Review Letters
|October 4, 2000
PubMed
Summary
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A new density functional method simplifies interpreting material polarization. This approach uses localized charge densities, offering a simpler alternative to conventional band-structure calculations for properties like polarization.

Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational chemistry

Background:

  • Accurate calculation of material properties is crucial for scientific advancement.
  • Conventional band-structure methods provide high accuracy but can be complex.
  • Interpreting properties like polarization requires robust theoretical frameworks.

Purpose of the Study:

  • To introduce a novel density functional method for calculating material properties.
  • To provide a simpler interpretation of polarization and related phenomena.
  • To demonstrate the applicability of the method to various ionic and semiconductor materials.

Main Methods:

  • A density functional approach is employed.
  • The total charge density is represented as a sum of self-consistently determined localized densities.

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  • The method's accuracy is compared against conventional band-structure techniques.

    • Main Results:

    • The described method offers a more straightforward interpretation of polarization compared to traditional approaches.
    • While generally less accurate than band-structure methods, it provides valuable insights.
    • Successful application of the method to NaCl, MgO, and AlP demonstrates its utility.

    Conclusions:

    • The localized density functional approach provides a computationally accessible route to understanding polarization.
    • This method serves as a valuable tool for materials science research, complementing existing techniques.
    • Further investigations can explore its application to a wider range of materials and properties.