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Register a new userElectronic and Magnetic Properties of single Fe atoms on a CuN Surface; Effects of Electron Correlations
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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.
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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 the experiment. It is shown the magnetic anisotropy has a single-ion character and mainly originates from the local magnetic moment of Mn- and Fe-atoms. The uniaxial magnetic anisotropy constants are calculated in reasonable agreement with the experiment.
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-like peak in CP at TN = 40K as expected for a 3D- magnetic order, while more metallic CuCrSe2 showed a rounded maximum in c{hi} and the absence of sharp peak in CP around 55K, the CP at low temperature has T2-dependence in it which suggests the absence of the long range order and 2D spin-liquid like excitation in its magnetic phase. We explain the absence of the magnetic order in the selenide compound as resulting from the effective competition of the magnetic interactions from the distant neighbors; the indirect exchange among the intra-layer Cr-atoms increases in more metallic selenide compound which competes with the direct antiferromagnetic interactions between the Cr-atoms of different layers which destroys the long range magnetic order.
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 conductivity of the structure as a function of photon frequency and in the presence of magnetic field and spin-orbit coupling at finite temperature. Using linear response theory and Greens function approach, the frequency dependence of optical conductivity has been obtained in the context of Kane-Mele model Hamiltonian. Our results show a finite Drude response at low frequency at non zero value for magnetic field in the presence of spin-orbit coupling. However Drude weight gets remarkable amount in the presence of electron doping. The thermal conductivity and specific heat increase with increasing the temperature at low amounts of temperature due to the increasing of thermal energy of charge carriers and excitation of them to the conduction bands. The results for Seebeck coefficient show the sign of thermopower is negative in the presence of spin-orbit coupling. Also we have studied the temperature dependence of electrical conductivity of Germanene monolayer due to both spin orbit coupling and magnetic field factors in details.
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), thermal conductivity ({kappa}), linear thermal expansion ({Delta}L/L), and electrical resistivity ({rho}) under hydrostatic pressures (P) up to 22 kbar. The neutron diffraction measurements revealed that the compound crystallizes in the tetragonal P42/nmc structure, and the value of the U-moments yielded by the histograms at 25 K is approx 1.85 pm 0.12 {mu}B/U-ion. In addition to the features in the bulk properties observed at TN, two other hysteretic features centered near 40 and 85 K were observed in the measurements of {chi}, S, {rho}, and {Delta}L/L. Hydrostatic pressure was found to raise TN at the rate of approx 0.76 K/kbar, while suppressing the two low temperature features. These features are discussed in the context of Fermi surface and hybridization effects.
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