相关论文: Electronic structure and X-ray spectroscopy of Cu$…
Synchrotron radiation x-ray absorption and emission spectroscopy techniques, complemented by high-resolution transmission electron microscopy methods and density functional theory calculations are employed to investigate the effect of Mn in…
Measurements of x-ray emission and absorption spectra of the constituents of MgB$_2$ are presented. The results obtained are in good agreement with calculated x-ray spectra, with dipole matrix elements taken into account. The comparison of…
Magnetic circular dichroism (MCD) spectroscopy was used to study the features of the electronic structure of an epitaxial La0.7Ca0.3MnO3 film in the range of 1.2 - 4 eV. The study of the temperature behavior of the MCD spectra made it…
Coupling between spin, orbital, charge, and lattice degrees of freedom in transition-metal oxides produces a variety of electronic and magnetic phenomena of importance for future technologies. Here, we explore the electronic band structure…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L$_{2,3}$ edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of first principles calculation. Early \textit{ab initio}…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
This study presents the effect of local electronic correlations on the Heusler compounds Co$_2$Mn$_{1-x}$Fe$_x$Si as a function of the concentration $x$. The analysis has been performed by means of first-principles band-structure…
The local electronic structure of N atoms in a diluted GaAs1-xNx (x=3%) alloy, in view of applications in optoelectronics, is determined for the first time using soft-X-ray absorption (SXA) and emission (SXE). Deviations from crystalline…
The origin of x-ray magnetic circular dichroism (XMCD) at the Cu L2,3 edge in YBa2Cu3O7/La(1-x)Ca(x)MnO3 superlattices is revealed by performing first-principle electronic structure calculation using fully-relativistic spin-polarized linear…
Hole and spin Green's functions of the two-dimensional t-J model of the Cu-O planes are calculated in an approximation which retains the rotation symmetry in the paramagnetic state and has no presumed magnetic ordering. In this…
Influence of composition and external hydrostatic pressure on the structural, electronic, and optical properties of the CuGa1-xAlxS2 (x=0, 0.25, 0.5, 0.75, 1.0) chalcopyrite semiconductor was analyzed by means of the first-principles…
We employ Faraday and Kerr effect spectroscopy in the infrared range to investigate the electronic structure of Ga1-xMnxAs near the Fermi energy. The band structure of this archetypical dilute-moment ferromagnetic semiconductor has been a…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
DNA and proteins are chiral: their three-dimensional structure cannot be superimposed with its mirror image. Circular dichroism spectroscopy is widely used to characterize chiral compounds, but data interpretation is difficult in the case…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
Understanding the interaction of intense, femtosecond X-ray pulses with heavy atoms is crucial for gaining insights into the structure and dynamics of matter. One key aspect of nonlinear light-matter interaction was, so far, not studied…