Related papers: Screening of magnetic moments in PuAm alloy : LDA+…
We investigate the normal state of the superconducting compound PuCoGa$_5$ using the combination of density functional theory (DFT) and dynamical mean field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the…
We propose a minimal effective impurity model that captures the phenomenology of the Mott-Hubbard metal-insulator transition (MIT) of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
A magnetic moment in a metal or in a quantum dot is, at low temperatures, screened by the conduction electrons through the mechanism of the Kondo effect. This gives rise to spin-spin correlations between the magnetic moment and the…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
Altermagnets (AM) are a novel class of magnetic materials with zero net magnetization but broken time-reversal symmetry and spin-split bands exceeding the spin-orbit coupling scale, offering unique control of individual spin-channel and…
We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
We report on the magnetic properties of Fe and Co adatoms on a Cu$_{2}$N/Cu(100)-$c(2 \times 2)$ surface investigated by x-ray magnetic dichroism measurements and density functional theory (DFT) calculations including the local coulomb…
The effect of a magnetic field on the spectral density of a $\rm{S=1/2}$ Kondo impurity is investigated at zero and finite temperatures by using Wilson's numerical renormalization group method. A splitting of the total spectral density is…
We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…
We present theoretical investigation of a single magnetic impurity in a d-wave superconductor using the large N limit. It is shown that the Kondo screening occurs only in the presence of the particle-hole asymmetry. We find analytical…
We introduce a cluster DMFT (Dynamical Mean Field Theory) approach to study the normal state of the iron pnictides and chalcogenides. In the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
A theoretical study of magnetic field (h) effects on single-particle spectra and transport quantities of heavy fermion metals in the paramagnetic phase is carried out. We have employed a non-perturbative local moment approach (LMA) to the…
Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of…
The magnetic moment of a single impurity atom in a finite free electron gas is studied in a combined x-ray magnetic circular dichroism spectroscopy and density functional theory study of size-selected free chromium-doped gold clusters. The…