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An efficient LDA+U based tight binding approach.

Simone Sanna1, B Hourahine, Th Gallauner

  • 1Theoretische Physik, Universität Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany. s.sanna@phys.upb.de

The Journal of Physical Chemistry. A
|April 10, 2007
PubMed
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We developed a new computational method, self-consistent charge density based functional tight binding (SCC-DFTB), to accurately model rare earth (RE) compounds. This approach improves calculations for materials with localized electrons, overcoming limitations of standard density functional theory (DFT) methods.

Area of Science:

  • Computational materials science
  • Solid-state physics
  • Quantum chemistry

Background:

  • Standard density functional theory (DFT) functionals struggle with strongly localized electrons in transition metals and rare earth (RE) compounds.
  • Accurate modeling of RE-doped materials is crucial for understanding their properties.

Purpose of the Study:

  • To present and validate a novel computational scheme, self-consistent charge density based functional tight binding (SCC-DFTB), for simulating RE-doped Gallium Nitride (GaN).
  • To address the limitations of existing DFT functionals in describing systems with localized f-electrons.

Main Methods:

  • Development of SCC-DFTB parameters specifically for GaN and various rare earth ions, explicitly including f-electrons in the valence shell.
  • Application of the SCC-DFTB scheme to simulate RE-doped GaN systems.

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  • Validation of simulation results against experimental data and more computationally intensive DFT calculations.

    • Main Results:

    • The SCC-DFTB method, incorporating LDA+U-like potentials, was successfully applied to simulate RE-doped GaN.
    • Parameters for DFTB calculations involving GaN and RE ions with explicit f-electron treatment were successfully created.
    • The simulation results accurately reproduced the geometry and energetics of the studied RE-doped GaN systems.

    Conclusions:

    • The developed SCC-DFTB approach provides a computationally efficient and accurate method for studying materials with localized electrons, such as RE compounds.
    • This method overcomes the deficiencies of standard DFT functionals, offering a reliable alternative for materials simulations.