Band Unfolding

From ESL
Jump to navigation Jump to search
{{#if: |

Source authors:
{{{authors}}}

}}{{#if: |

License: {{{license}}}

}}{{#if: |

Download: {{{download}}}

}}{{#if: |

Documentation: {{{documentation}}}

}}{{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

| {{#if: |

Links to other ESL entries

|{{#if: |

Links to other ESL entries

| {{#if:
  • BandUP
  • |

    Links to other ESL entries

    |}}}}}}}}}}}}{{#if: |

    Functionalities:

      {{{functionalities}}}

    }}{{#if: |

    Algorithms:

      {{{algorithms}}}

    }}{{#if: |

    Generic interfaces:

      {{{generic interfaces}}}

    }}{{#if: |

    APIs:

      {{{apis}}}

    }}{{#if: |

    Data standards:

      {{{data standards}}}

    }}{{#if:
  • BandUP
  • |

    Software:

    }}

    Unfolding is a procedure to unravel the primitive cell Bloch character of supercell eigenstates.[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] By performing band unfolding, one can obtain a primitive cell representation of band strucures calculated using supercells.

    References

    1. T. G. Dargam, R. B. Capaz, and B. Koiller, Disorder and size effects in the envelope-function approximation, Phys. Rev. B 56, 9625 (1997)
    2. L.-W. Wang, L. Bellaiche, S. H. Wei, and A. Zunger, “Majority Representation” of Alloy Electronic States, Phys. Rev. Lett. 80, 4725 (1998)
    3. T. B. Boykin and G. Klimeck, Practical application of zone-folding concepts in tight-binding calculations, Phys. Rev. B 71, 115215 (2005)
    4. T. B. Boykin, N. Kharche, G. Klimeck, and M. Korkusinski, Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations, J. Phys. Condens. Matt. 19, 036203 (2007)
    5. W. Ku, T. Berlijn, and C.-C. Lee, Unfolding First-Principles Band Structures, Phys. Rev. Lett. 104, 216401 (2010)
    6. Y. Zhang and L.-W. Wang, Global electronic structure of semiconductor alloys through direct large-scale computations for III-V alloys GaInP, Phys. Rev. B 83, 165208 (2011)
    7. V. Popescu and A. Zunger, Extracting versus effective band structure from supercell calculations on alloys and impurities, Phys. Rev. B 85, 085201 (2012)
    8. Allen, T. Berlijn, D. A. Casavant, and J. M. Soler, Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs, Phys. Rev. B 87, 085322 (2013)
    9. Paulo V. C. Medeiros, Sven Stafström and Jonas Björk, Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell bandstructure by band unfolding , Phys. Rev. B 89, 041407(R) (2014)
    10. Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström and Jonas Björk, Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator, Phys. Rev. B 91, 041116(R) (2015)