Related papers: Site-selective magnetic moment collapse in compres…
We performed spin-polarized density functional calculations of lanthanide-series (Ln) iron oxypnictides LnFeAsO (Ln=La, Ce, Pr, Nd, Sm, and Gd) with constrained Fe magnetic moments, finding that in-plane dxy and out-of-plane dyz orbital…
We employ first-principles calculations to study the mechanical, geometrical, electronic and magnetic properties of Fe atom embedded s-triazine ($\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$) system under the influence of external environment.…
The surprising discovery of tripling the superconducting critical temperature of KFe$_2$As$_2$ at high pressures issued an intriguing question of how the superconductivity in the collapsed tetragonal phase differs from that in the…
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system…
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…
At ambient pressure (P) and below 5.5 K, olivine-type Mn2GeO4 hosts a multiferroic (MF) phase where a multicomponent, i.e., multi-k magnetic order generates spontaneous ferromagnetism and ferroelectricity (FE) along the c axis. Under high P…
By performing pressure simulations within density functional theory for the family of iron-based superconductors $Ae{}A$Fe$_4$As$_4$ with $Ae$ = Ca, Sr, Ba and $A$ = K, Rb, Cs we predict in these systems the appearance of two consecutive…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
MgMn$_6$Sn$_6$ is the itinerant ferromagnet on the kagome lattice with high ordering temperature featuring complex electronic properties due to the nontrivial topological electronic band structure, where the spin-orbit coupling (SOC) plays…
Spin and charge susceptibilities and the 4f^n, 4f^{n-1}, and 4f^{n+1} configuration weights are calculated for compressed Ce (n=1), Pr (n=2), and Nd (n=3) metals using dynamical mean field theory combined with the local-density…
We report $^{75}$As NMR studies on single crystals of rare-earth doped iron pnictides superconductor Ca$_{1-x}$Pr$_{x}$Fe$_{2}$As$_{2}$ ($x$=0.075 and 0.15). The $^{75}$As spectra show a chemical pressure effect with doping and a first…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
Localization and dephasing of conduction electrons in a low carrier density ferromagnet due to scattering on magnetic fluctuations is considered. We claim the existence of the "mobility edge", which separates the states with fast diffusion…
The interplay of Kondo screening and magnetic ordering in strongly correlated materials containing local moments is a subtle problem.[1] Usually the number of conduction electrons matches or exceeds the number of moments, and a…
Fe5-xGeTe2 is a van der Waals material with one of the highest reported bulk Curie temperatures, $T_C$ ~ 310K. In this study, theoretical calculations and experiments are utilized to demonstrate that the magnetic ground state is highly…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a…
Geometrically frustrated magnetism has attracted tremendous attention while chemical doping has been utilized as an important tool to probe frustrated magnetism in various systems. Here we perform a systematic study by doping non-magnetic…
We have investigated the effect of epitaxial strain on the magnetic properties and $B$-site cation ordering in multiferroic Bi$_2$FeCrO$_6$ (001) thin films using a density-functional theory approach. We find that in thin films with…
Magnetic materials with strong spin-orbit coupling (SOC) are essential for the advancement of spin-orbitronic devices, as they enable efficient spin-charge conversion, complex magnetic structures, spin-valley physics, topological phases and…