Related papers: Electronic Structure of Sr_2FeMoO_6
First principle FLAPW-GGA calculations have been performed with the purpose to understand the peculiarities of band structure and Fermi surface topology for recently discovered superconductor: Sr4V2Fe2As2O - in comparison with isostructural…
Using a combination of first-principles density functional theory (DFT) calculations and exact diagonalization studies of a first-principles derived model, we carry out a microscopic analysis of the magnetic properties of the half-metallic…
Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…
KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$…
We have investigated the electronic structure of polycrystalline Ca$_2$FeReO$_6$ using photoemission spectroscopy and band-structure calculations within the local-density approximation+$U$ (LDA+$U$) scheme. In valence-band photoemission…
Electronic structures of Sr_2FeMoO_6 (SFMO) and Ba_2FeMoO_6 (BFMO) double perovskites have been investigated using the Fe 2p->3d resonant photoemission spectroscopy (PES) and the Cooper minimum in the Mo 4d photoionization cross section.…
Ordered double perovskite oxides of the general formula, A2BB'O6, have been known for several decades to have interesting electronic and magnetic properties. However, a recent report of a spectacular negative magnetoresistance effect in a…
We have synthesized the solid solution, Sr_2Fe_1+xMo_1-xO_6 with -1 <= x <= 0.25, the composition x = 0 corresponding to the well-known double perovskite system Sr2FeMoO6. We report structural and magnetic properties of the above system,…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
We investigate the electronic structure of highly conducting perovskite SrMoO$_{3}$ using valence band photoemission spectroscopy and electronic structure calculations. Large intensity corresponding to coherent feature close to Fermi level…
We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the half-metallic double perovskites such as…
Using a first-principles approach based on density functional theory and dynamical mean field theory, we study the electronic properties of a new candidate polar metal SrEuMo$_2$O$_6$. Its electronic structure shares similarities with…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…
Bulk-sensitive hard x-ray photoemission spectroscopy (HAXPES) reveals for as-grown epitaxial films of half-metallic ferromagnetic CrO2(100) a pronounced screening feature in the Cr 2p3/2 core level and an asymmetry in the O 1s core level.…
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…
The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…
We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO$_3$ by means of ab-initio calculations. The $3d$ manifold of Fe in the half-filled configuration naturally favors an…
A systematic study of (A,A')2FeMoO6 (A,A'=Ca, Sr, Ba) ferromagnetic oxides with double perovskite structure has been performed using 95,97Mo and 57Fe NMR spectroscopy. These oxides are isoelectronic but have substantially different Curie…
The layered 5d transition metal oxides like Sr2IrO4 have attracted significant interest recently due to a number of exotic and new phenomena induced by the interplay between the spin-orbit coupling, bandwidth W and on-site Coulomb…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…