Related papers: NMTO Wannier-like functions for insulators and met…
We present a method to calculate the Landau levels and the corresponding edge states of two dimensional (2D) crystals using as a starting point their electronic structure as obtained from standard density functional theory (DFT). The DFT…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…
We present general design principles for engineering and discovering periodic systems with flat bands. Our paradigm exploits spin-orbit assisted orbital frustration on a lattice to produce band structures that contain multiplets of narrowly…
In topological bands, it is impossible to construct exponentially localized Wannier functions while preserving the symmetries. Instead, in quantum Hall systems, one can define an overcomplete basis of spatially localized coherent states. In…
The extension of topological band theory to non-Hermitian Hamiltonians with line energy gaps remains largely unexplored, despite early indications of rich underlying physics. In these systems, Wilson loops, the objects characterizing…
The defining feature of topological insulators is that their valence states are not continuously deformable to a suitably defined atomic limit without breaking the symmetry or closing the energy gap. When the atomic limit is given by…
We analyze the magnetic form factor of Cu$^{2+}$ in low-dimensional quantum magnets by taking the metal-ligand hybridization into account explicitly. In this analysis we use the form of magnetic Wannier orbitals, derived from the…
We develop a technique for constructing Bloch-like functions for 2D Z_2-insulators (i.e., quantum spin-Hall insulators) that are smooth functions of k on the entire Brillouin-zone torus. As the initial step, the occupied subspace of the…
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…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
The bandstructure of the prototypical charge-transfer insulator NiO is computed by using a combination of an {\it ab initio} bandstructure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a…
Due to the forming of low-energy flat bands, the moir\'e superlattices of the transition metal dichalcogenides are fascinating platforms for studying novel correlated states when such flat bands are fractionally filled, with the Coulomb…
The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…