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The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density approximation plus dynamical mean-field theory (LDA+DMFT). The impurity problem in LDA+DMFT is solved through exact diagonalization and in the Hubbard-I approximation. The comparison of the one-particle spectral functions obtained from LSDA, LSDA+U and LDA+DMFT show the importance of dynamical correlations for the electronic structure of this system. Most importantly, we focused on the magnetic anisotropy and found that neither LSDA, nor LSDA+U can explain the measured, high values of the axial and transverse anisotropy parameters. Instead, the spin excitation energies obtained from our LDA+DMFT approach with exact diagonalization agree significantly better with experimental data. This affirms the importance of treating fluctuating magnetic moments through a realistic many-body treatment when describing this class of nano-magnetic systems. Moreover, it facilitates insight to the role of the hybridization with surrounding orbitals.
First-principles calculations of the magnetic anisotropy energy for Mn- and Fe-atoms on CuN/Cu(001) surface are performed making use of the torque method. The easy magnetization direction is found to be different for Mn and Fe atoms in accord with th
We present a detail study of the electrical resistivity, thermoelectric power, magnetic susceptibility c{hi} and the heat capacity CP in antiferromagnetic layered compounds CuCrS2 and CuCrSe2 at 2K-300K. CuCrS2 showed sharp cusp in c{hi} and a lambda
In this paper, we present a Kane-Mele model in the presence of magnetic field and next nearest neighbors hopping amplitudes for investigations the electronic and optical properties of monolayer Germanene. Specially, we address the dynamical conductiv
In using the fully relativist
We studied the properties of the antiferromagnetic (AFM) UNi0.5Sb2 (TN approx 161 K) compound in Sb-flux grown single crystals by means of measurements of neutron diffraction, magnetic susceptibility ({chi}), specific heat (Cp), thermopower (S), ther