相关论文: Electronic structure and polaronic charge distribu…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
We have studied the electronic structure and charge ordering (Verwey) transition of magnetite (Fe3O4) by soft x-ray photoemission. Due to the enhanced probing depth and the use of different surface preparations we are able to distinguish…
VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means…
A transformation between the magnetically ordered CeCoGe$_3$ and heavy fermion CeFeGe$_3$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo$_{1-x}$Fe$_x$Ge$_3$ series is of…
The crystal structure of Fe3O4 below the 122 K Verwey transition has been refined using high-resolution X-ray and neutron powder diffraction data. The refinements give direct evidence for charge ordering (CO) over four independent…
At ambient conditions, the Fe$_3$O$_4$(001) surface shows a $(\sqrt{2}\times \sqrt{2})R45^o$ reconstruction that has been proposed as the surface analog of the bulk phase below the Verwey transition temperature, T$_V$. The reconstruction…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
The magnetic and structural properties of single crystal Fe$_{1-x}$Co$_x$V$_2$O$_{4}$ samples have been investigated by performing specific heat, susceptibility, neutron diffraction, and X-ray diffraction measurements. As the orbital-active…
We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…
We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…
Recent experimental studies on Fe substituted spinel CoCr$_{2}$O$_{4}$ have discovered multiple functional properties in the system such as temperature and composition dependent magnetic compensation, tunable exchange bias and…
We have investigated the temperature-dependent changes in the near-$E$$_F$ occupied and unoccupied states of Pr$_{0.67}$Ca$_{0.33}$MnO$_3$ which shows the presence of ferromagnetic and antiferromagnetic phases. The temperature-dependent…
The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…
X-ray scattering by multiferroic LuFe2O4 is reported. Below 320 K, superstructure reflections indicate an incommensurate charge order with propagation close to (1/3,1/3,3/2). The corresponding charge configuration, also found by electronic…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite is explored in both cubic and…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…