Unfolding first-principles band structures

Abstract

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.

4 pages, 3 figures

References in corpus (2)

• Destruction of the small Fermi surfaces in Na${}_x$CoO${}_2$ by Na disorder
• The electronic structure of the Na${}_x$CoO${}_2$ surface

Cited by in corpus (4)

• Unified Picture for Magnetic Correlations in Iron-Based Superconductors
• Existence, character and origin of surface-related bands in the high temperature iron pnictide superconductor BaFe_{2-x}Co_{x}As_{2}
• Effective doping and suppression of Fermi surface reconstruction via Fe vacancy disorder in KxFe2-ySe2
• Electronic structure of vacancy-ordered iron-selenide K${}_{0.5}$Fe${}_{1.75}$Se${}_2$