相关论文: Spectral and Fermi surface properties from Wannier…

We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…

We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…

We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

We investigate the high-field transport in monoclinic \(\beta\)-Ga\textsubscript{2}O\textsubscript{3}} using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final…

We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…

Fermi surfaces are basic objects in solid state physics and in the spectral theory of periodic operators. We define several measures connected to Fermi surfaces and study their measure theoretic properties. From this we get absence of…

We propose the generalization of the Fourier modal method aimed at calculating localized eigenmodes of integrated optical resonators. The method is based on constructing the analytic continuation of the structure's scattering matrix and…

A method to calculate the crystal field parameters {\it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian…

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…

When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…

Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…

Fermi surfaces, three-dimensional (3D) abstract interfaces that define the occupied energies of electrons in a solid, are important for characterizing and predicting the thermal, electrical, magnetic, and optical properties of crystalline…

Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

We present three-dimensional (3D) electron-positron momentum densities in Mg and Cd, reconstructed from 2D angular correlation of annihilation radiation data. By folding densities from the extended momentum space into the first Brillouin…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…