相关论文: Strong Electron Correlation in Nitrogenase Cofacto…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction (AFIR) method within the framework of density…

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence…

Ferromagnetic-ferroelectric nanocomposites are of interest for realizing strong strain mediated coupling between electric and magnetic subsystems due to high surface area-to-volume ratio. This report is on the synthesis of nickel ferrite…

Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and post-CASSCF theories. Performance of these…

Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…

During the past decade, CoFe2O4 (hard)/Co-Fe alloy (soft) magnetic nanocomposites have been routinely prepared by partial reduction of CoFe2O4 nanoparticles. Monoxide (i.e., FeO or CoO) has often been detected as a byproduct of the…

In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…

Magnetic dc susceptibility ($\chi$) and electron spin resonance (ESR) measurements in the paramagnetic regime, are presented. We found a Curie-Weiss (CW) behavior for $\chi$(T) with a ferromagnetic $\Theta = 446(5)$ K and $\mu_{eff} =…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

We study the impact of dynamical correlations on the electronic structure and coherent transport properties of Cu nanocontacts hosting a single magnetic impurity (Ni,Co,Fe) in the contact region. The strong dynamical correlations of the…

We present a phenomenological scheme to study the size-dependent electric voltage-controlled magnetic anisotropy in ferromagnetic (FM)/ferroelectric (FE) heterostructures. The FM layers are either metallic Fe(001), Ni(001), Co(0001), or…

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…

We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH,…

Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…

We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…

We study the influence of short range antiferromagnetic correlations between local $f$-electrons on the transport and thermodynamic properties of Kondo insulators, as first proposed by Coqblin et al. for metallic heavy fermions. The…

We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…

Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…