Related papers: Modelling Magnetic Multipolar Phases in Density Fu…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
We extend the concept of conventional multiferroicity \ -- where ferroelectric and ferromagnetic orders coexist \ -- to include multipolar degrees of freedom. Specifically, we explore how this phenomenon emerges in $4d^2/5d^2$ Mott…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The magnetic phase diagrams of models for quasi one-dimensional compounds belonging to the iron-based superconductors family are presented. The five-orbital Hubbard model and the real-space Hartree-Fock approximation are employed,…
Sequences based on the Distant Dipolar Field (DDF) have shown great promise for novel spectroscopy and imaging. Unless spatial variation in the longitudinal magnetization, M_{z}(s), is eliminated by relaxation, diffusion, or spoiling…
In magnetic systems with reduced dimensionality, the effects of dipolar interactions allow the existence of long-range ordered phases. Long-range magnetic-dipolar interactions are at the heart of the explanation of many peculiar phenomena…
Tight-binding Hamiltonians with single and multiple orbitals exhibit an intriguing array of magnetic phase transitions. In most cases the spin ordered phases are insulating, while the disordered phases may be either metallic or insulating.…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
Zintl phases, containing strongly covalently bonded frameworks with separate ionically bonded ions, have emerged as a critical materials family in which to couple magnetism and strong spin-orbit coupling to drive diverse topological phases…
Magnons are viewed as local deviations from the ordered state. Usually, the spin magnetic moment of magnons is considered. In a 3D-confined structure of a magnetic insulator with magnetodipolar mode (MDM) oscillations, an orbital angular…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…
We uncover a new pathway towards multiferroicity, showing how magnetism can drive ferroelectricity without relying on inversion symmetry breaking of the magnetic ordering. Our free-energy analysis demonstrates that any commensurate…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
We examine the orbital and magnetic order of the two orbital Hubbard model within dynamical mean field theory. The model describes the low energy physics of a partially filled $e_g$-band as can be found in some transition metal compounds.…
A theory of the magnetic field driven (semi-)metal-insulator phase transition is developed for planar systems with a low density of carriers and a linear (i.e., relativistic like) dispersion relation for low energy quasiparticles. The…