Advertisement

Towards a Coherent Treatment of the Self-Consistency and the Environment-Dependency in a Semi-Empirical Hamiltonian for Materials Simulation

  • S. Y. Wu
  • C. S. Jayanthi
  • C. Leahy
  • M. Yu

Abstract

The construction of semi-empirical Hamiltonians for materials that have the predictive power is an urgent task in materials simulation. This task is necessitated by the bottleneck encountered in using density functional theory (DFT)-based molecular dynamics (MD) schemes for the determination of structural properties of materials. Although DFT/MD schemes are expected to have predictive power, they can only be applied to systems of about a few hundreds of atoms at the moment. MD schemes based on tight-binding (TB) Hamiltonians, on the other hand, are much faster and applicable to larger systems. However, the conventional TB Hamiltonians include only two-center interactions and they do not have the framework to allow the self-consistent determination of the charge redistribution. Therefore, in the strictest sense, they can only be used to provide explanation for system-specific experimental results. Specifically, their transferability is limited and they do not have predictive power. To overcome the size limitation of DFT/MD schemes on the one hand and the lack of transferability of the conventional two-center TB Hamiltonians on the other, there exists an urgent need for the development of semi-empirical Hamiltonians for materials that are transferable and hence, have predictive power.

Keywords

Material Simulation Charge Redistribution Bulk Phase Diagram Atomic Aggregate Coherent Treatment 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    C.Z. Wang, B.C. Pan, and K.M. Ho, “An environment-dependent tight-binding potential for Si”, J. Phys.: Condens. Matter., 11, 2043–2049, 1999.CrossRefADSGoogle Scholar
  2. [2]
    D.A. Papaconstantopoulos, M.J. Mehl, S.C. Erwin et al., “Tight-binding Hamiltonians for carbon and silicon”, In: P.E.A. Turchi, A. Gonis and L. Colombo (eds.), Tight Binding Approach to Computational Materials Science. MRS Symposia Proceedings No. 491, Materials Research Society, Pittsburg, pp. 221–230, 1998.Google Scholar
  3. [3]
    K. Esfarjani and Y. Kawazoe, “Self-consistent tight-binding formalism for charged systems”, J. Phys.: Condens. Matter., 10, 8257–8267, 1998.CrossRefADSGoogle Scholar
  4. [4]
    Th. Frauenheim, M. Seifert, M. Elsterner et al., “A self-consistent charge density functional based tight-binding method for predictive materials simulations in physics, chemistry, and biology”, Phys. Stat. Sol. (b), 217, 41–62, 2000.CrossRefADSGoogle Scholar
  5. [5]
    C. Leahy, M. Yu, C.S. Jayanthi, and S.Y Wu, “Self-consistent and environment dependent Hamiltonians for materials simulations: case studies on Si structures”, http://xxx.lanl.gov/list/cond-mat/0402544, 2004.
  6. [6]
    Th. Frauenheim, F. Weich, Th. Köhler et al., “Density-functional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH”, Phys. Rev. B, 52, 11492–11501, 1995.CrossRefADSGoogle Scholar
  7. [7]
    M. Menon and K.R. Subbaswamy, “Nonorthogonal tight-binding molecular dynamics scheme for Si with improved transferability”, Phys. Rev. B, 55, 9231–9234, 1997.CrossRefADSGoogle Scholar
  8. [8]
    N. Bernstein and E. Kaxiras, “Nonorthogonal tight-binding Hamiltonians for defects and interfaces”, Phys. Rev. B, 56, 10488–10496, 1997.CrossRefADSGoogle Scholar
  9. [9]
    M.T. Yin and M.L. Cohen, “Theory of static structural properties, crystal stability, and phase transformations: applications to Si and Ge”, Phys. Rev. B, 26, 5668–5687, 1982.CrossRefADSGoogle Scholar

Copyright information

© Springer 2005

Authors and Affiliations

  • S. Y. Wu
    • 1
  • C. S. Jayanthi
    • 1
  • C. Leahy
    • 1
  • M. Yu
    • 1
  1. 1.Department of PhysicsUniversity of LouisvilleLouisville

Personalised recommendations