Unfolding first-principles band structures

Details Unfolding first-principles band structures Unfolding first-principles band structures

2010-02-22

arxiv.org/abs/1002.4218v1

Phys. Rev. Lett. 104, 216401 (2010)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.104.216401

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for a direct comparison with angular resolved photoemission spectroscopy experiments. With negligible computational expense via the use of Wannier functions, this simple method has great practical value in the studies of a wide range of materials containing impurities, vacancies, lattice distortions, or spontaneous long-range orders.

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