Related papers: First-Principles Momentum-Dependent Local Ansatz W…
We study the possibility and stability of band-ferromagnetism in the single-band Hubbard model for the simple cubic (SC) lattice. A non-local self-energy is derived within a modified perturbation theory. Results for the spectral density and…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn$_{2}$.…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
This paper deals with the comparison between the strong Thomas-Fermi theory and the quantum mechanical ground state energy of a large atom confined to lowest Landau band wave functions. Using the tools of microlocal semiclassical spectral…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
Magnetic dipolar modes (MDMs) in a quasi 2D ferrite disk are microwave energy eigenstate oscillations with topologically distinct structures of rotating fields and unidirectional power flow circulations. At the first glance, this might seem…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We develop a systematic theory of microwave-induced oscillations in magnetoresistivity of a 2D electron gas in the vicinity of fractional harmonics of the cyclotron resonance, observed in recent experiments. We show that in the limit of…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
We analyze the effects of a momentum-dependent self-energy on the photoemission momentum distribution curve (MDC) lineshape, dispersion and linewidth. We illustrate this general analysis by a detailed examination of nodal quasiparticles in…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasi-particle bands of LaOFeAs. The Fe3d--As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band…