Related papers: Maximally Localized Wannier Functions within the F…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
We review the derivation of the effective Dirac equation for ultracold atoms in one-dimensional bichromatic optical lattices, following the proposal by Witthaut et al. Phys. Rev. A 84, 033601 (2011). We discuss how such a derivation - based…
We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…
Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…
Incorporating a monolayer of WS$_2$ via interface engineering enhances the overall physical properties of a FAPbI3 perovskite based heterostructure. FAPbI$_3$/WS$_2$/TiO$_2$/ITO and FAPbI$_3$/TiO$_2$/ITO heterostructures were analyzed by…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
We derive an {\em ab initio} $\pi$-band tight-binding model for $AB$ stacked bilayer graphene based on maximally localized Wannier wave functions (MLWFs) centered on the carbon sites, finding that both intralayer and interlayer hopping is…
A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
Plasmonic nano structures such as wire waveguides or antennas are key building blocks for novel highly integrated photonics. A quantitative understanding of the optical material properties of individual structures on the nanoscale is thus…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…