Spectral and Fermi surface properties from Wannier interpolation

By Jonathan R. Yates, Xinjie Wang, D. Vanderbilt, Ivo Souza. 2007

256 citations recorded by the source corpus.

We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of iron. The first step is to perform a conventional first-principles calculation and store the low-lying Bloch functions evaluated on a uniform grid of k points in the Brillouin zone. We then map those states onto a set of maximally localized Wannier functions, and evaluate the matrix elements of the Hamiltonian and the other needed operators between the Wannier orbitals, thus setting up an “exact tight-binding model.” In this compact representation the k-space quantities are evaluated inexpensively using a generalized Slater-Koster interpolation. Owing to the strong localization of the Wannier orbitals in real space, the smoothness and accuracy of the k-space interpolation increases rapidly with the number of grid points originally used to construct the Wannier functions. This allows k-space integrals to be performed with ab initio accuracy at low cost. In the Wannier representation, band gradients, effective masses, and other k derivatives needed for transport and optical coefficients can be evaluated analytically, producing numerically stable results even at band crossings and near weak avoided crossings.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/8594dac483fcd581077b06a2204d8d73c0721d55

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In Atomic and Molecular Physics, and Optics

Citations in the corpus

Electron-phonon interactions from first principles (2016, background): “culations of band velocities, effective masses, density of states, Brillouin-zone integrals, and transport coefficients (Wang et al., 2006; Yates et al., 2007; Wang et al., 2007; Pizzi et al., 2014).”
Ab initio calculation of the shift photocurrent by Wannier interpolation (2018, methodology): “(10) for the dielectric function, which has been previously evaluated by Wannier interpolation [34].”
Tilted spin current generated by the collinear antiferromagnet ruthenium dioxide (2021, methodology): “(12), the adaptive smearing method [19] was used.”
Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “Let us illustrate the procedure by calculating the band gradient away from points of degeneracy; the treatment of degeneracies and second derivatives is given in Yates et al. (2007).”
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions (2016, methodology): “[114] and using routines from the wannier90 [53] code.”