相关论文: Ab initio correlation approach to a ferric wheel-l…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
A self-consistent treatment of exchange and correlation interactions in a quantum wire (QW) subject to a strong perpendicular magnetic field is presented using a modified local-density approximation (MLDA). The influence of many-body…
Some of the main experimental observations related to the occurrence of exchange bias in magnetic systems are reviewed, focusing the attention on the peculiar phenomenology associated to nanoparticles with core/shell structure as compared…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
Strong electron correlations lie at the origin of transformative phenomena such as colossal magneto-resistance and high-temperature superconductivity. Already near room temperature, doped copper oxide materials display remarkable features…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
Magnetization reversal of soft ferromagnetic Fe layer, coupled to [Co/Pt]ML multilayer [ML] with perpendicular magnetic anisotropy (PMA), has been studied in-situ with an aim to understand the origin of exchange bias (EB) in orthogonal…
We present a theory of composite fermion edge states and their transport properties in the fractional and integer quantum Hall regimes. We show that the effective electro-chemical potentials of composite fermions at the edges of a Hall bar…
The spin configuration in the ferromagnetic part during the magnetization reversal plays a crucial role in the exchange bias effect. Through Monte Carlo simulation, the exchange bias effect in ferromagnetic-antiferromagnetic core-shell…
The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$…
We study the low-temperature isothermal magnetic hysteresis of cubical and spherical nanoparticles with ferromagnetic (FM) core - antiferromagnetic (AF) shell morphology, in order to elucidate the sensitivity of the exchange bias effect to…
We model the exchange bias effect in thin cylindrical nanowires composed of a ferromagnetic core and an antiferromagnetic shell implementing a classical spin Hamiltonian and Monte Carlo simulations. We address systematically the effect of…
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nuclear-Electronic Orbital theory [Phys. Chem. Chem. Phys. 20,…
A spin model of quasi-one dimensional LiCu$_{2}$O$_{2}$ compound with ground state of ellipsoidal helical structure in which the helical axis is along the diagonal of CuO$_{4}$ squares has been adopted. By taking into account the interchain…
One presented some lattice models, while the theoretic derivation has not been found, and the importance of correlation effects has to be emphasized. On the basis of the non-relativistic Hamiltonian from the Dirac equation, we derive in…
We study the fractionalization of an electron tunneling into a strongly interacting electronic one-dimensional ring. As a complement to transport measurements in quantum wires connected to leads, we propose non-invasive measures involving…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
We have obtained the equilibrium volumes, bulk moduli, equations of state of the ferromagnetic cubic $\alpha$ and paramagnetic hexagonal $\epsilon$ phases of iron in close agreement with experiment using an ab initio dynamical mean-field…