Related papers: Exchange interactions in iron and nickel: DFT+DMFT…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…
We investigate antiferromagnetic spin chains, which are coupled by a weak antiferromagnetic exchange interaction on a hexagonal lattice. We particulary study the role of the dipole-dipole interaction within the framework of a Heisenberg…
Spin-polarized density functional calculations, magnetization, and neutron diffraction measurements are carried out to investigate the magnetic exchange interactions and strong correlation effects in Yb substituted inverse spinel nickel…
In this work, we investigate the ionization of silicon by electron impacts in hot plasmas. Our calculations of the cross sections and rates rely on the Coulomb-Born-Exchange, Binary-Encounter-Dipole and Distorted-Wave methods implemented in…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
Inelastic neutron scattering measurements were performed on the ferromagnetic chain system CsNiF_3 in the collinear antiferromagnetic ordered state below T_N = 2.67K. The measured spin wave dispersion was found to be in good agreement with…
Detailed analysis of the magnetic properties of the Hubbard model within dynamical mean-field theory (DMFT) is presented. Using a RPA-like decoupling of two-particle propagators we derive a universal form for susceptibilities, which…
Inelastic neutron scattering measurements have been performed to investigate the spin waves of the quasi-one-dimensional antiferromagnetic ladder compound BaFe$_2$S$_3$, where a superconducting transition was observed under pressure [H.…
We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
We investigate the magnetic behavior and critical exponents of quaternary CoFeV$_{0.8}$Mn$_{0.2}$Si Heusler alloy to understand the interactions across the Curie temperature ($T_{\rm C}$). The Rietveld refinement of the x-ray diffraction…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
The effect of cobalt and nickel substitutions for manganese on the physical properties of the perovskite manganite La1.2Bi0.8Mn2-x(Ni/Co)xO6+d, with x = 0.0-0.8, has been investigated. It is observed that the ferromagnetism is enhanced, TC…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
A brief account of the zero temperature magnetic response of a system of strongly correlated electrons in strong magnetic field is given in terms of its quasiparticle properties. The scenario is based on the paramagnetic phase of the…
We provide a macroscopic theory and experimental results for magnetic resonances of antiferromagnetically-coupled ferrimagnets. Our theory, which interpolates the dynamics of antiferromagnets and ferromagnets smoothly, can describe…