Related papers: Fully {\it ab-initio} electronic structure of Ca$_…
The GdFeO$_{3}$-type perovskite CaCoO$_{3}$ has been successfully synthesized by high-pressure oxygen annealing for the oxygen deficient perovskite. A detailed structural analysis based on synchrotron X-ray diffraction data and a…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
The metallic delafossites host ultra-high mobility carriers in the bulk, while at their polar surfaces, intrinsic electronic reconstructions stabilise markedly distinct electronic phases, from charge-disproportionated insulators, to…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
To efficiently manipulate magnetism is a key physical issue for modern condensed matter physics, which is also crucial for magnetic functional applications. Most previous relevant studies rely on the tuning of spin texture, while the spin…
We have studied the magnetic properties of pressure-induced ferromagnet Ca2RuO4 to reveal the uniqueness of the 4d-electron ferromagnetism in the quasi-two-dimensional conductor. The magnetic parameters have been estimated from the…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
Density functional methods have been used to study the crystal, electronic and magnetic structures of new ordered double perovskites A2NRuO6 (A2 = Ba2, BaLa; N = V, Cr, Fe). In the doped compounds, the A-site was replaced by 1:1 of Ba and…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…
We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…
We present a computational investigation, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered 2D organic lead bromide perovskites. We contrast materials based…
We report the synthesis of EuPtIn$_{4}$ single crystalline platelets by the In-flux technique. This compound crystallizes in the orthorhombic Cmcm structure with lattice parameters $a=4.542(1)$ \AA, $b=16.955(2)$ \AA$\,$ and $c=7.389(1)$…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…