相关论文: Ab initio correlation approach to a ferric wheel-l…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities…
Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…
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 investigate the Josephson effect through a molecular quantum dot magnet connected to superconducting leads. The molecule contains a magnetic atom, whose spin is assumed to be isotropic. It is coupled to the electron spin on the dot via…
Inspired from an experimentally examined organic conductor, a novel mechanism for negative magnetoresistance is proposed for repulsively interacting electrons on a lattice whose band dispersion contains a flat portion (a flat bottom below a…
One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Charge order affects most of the electronic properties but is believed not to alter the spin arrangement since the magnetic susceptibility remains unchanged. We present electron-spin-resonance experiments on quasi-one-dimensional (TMTTF)2X…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…
We study the effect of the tensor correlation in the alpha clustering in 8Be. We take as the wave function of the alpha particle the one calculated by the charge- and parity-projected Hartree- Fock method, which was proposed by us recently.…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
The superconducting phase in iron based high Tc superconductors (FeSC) as in other unconventional superconductors such as the cuprates neighbours a magnetically ordered one in the phase diagram. This proximity hints at the importance of…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…
Examination of high-resolution, experimental fusion excitation functions for $^{16,17,18}$O + $^{12}$C reveals a remarkable irregular behavior that is rooted in the structure of both the colliding nuclei and the quasi-molecular composite…
Exchange bias is a unidirectional magnetic anisotropy that often arise from interfacial interaction of a ferromagnetic and antiferromagnetic layers. In this article, we show that a metallic layer with spin-orbit coupling can induces an…