Related papers: Structurally-driven magnetic state transition of b…
The low-temperature crystal structure of Fe1.13Te, which exhibits an anomalous two-step magnetic transition, was clarified by the systematic x-ray diffraction measurements. It was found that two-step structural phase transition,…
We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3…
A rapid and anisotropic modification of the Fermi-surface shape can be associated with abrupt changes in crystalline lattice geometry or in the magnetic state of a material. In this study we show that such an electronic topological…
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 have performed first principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad…
Electronic structure calculations are used to analyze the electronic and magnetic properties in {K$_{2}$Fe$_{4+x}$Se$_{5}$}. Fe atoms can be divided into two distinct groups. The $x{=}0$ (parent) compound forms an insulating, collinear,…
We calculate the angular dependence of the x-ray linear and circular dichroism at the $L_{2,3}$ edges of $\alpha$-Fe(II) Phthalocyanine (FePc) thin films using a ligand field model with full configuration interaction. We find the best…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
Interlayer exchange in synthetic antiferromagnets incorporating thin paramagnetic spacers can be controlled thermally. The spacer provides an additional ferromagnetic contribution that renormalizes the otherwise temperature-independent…
The electronic structure of a-Fe1.06Te is studied with angle-resolved photoemission spectroscopy. We show that there is substantial spectral weight around Gamma and X, and lineshapes are intrinsically incoherent in the paramagnetic state.…
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…
Using the full potential linearized augmented plane wave (FLAPW) method, we have explored the magnetic properties of one dimensional (1D) Ti atomic chain. Astonishingly, we for the first time observed that the 1D Ti atomic chain has…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
The crystal structure and magnetic properties of the spin-1 triangular-lattice antiferromagnet Ba$_2$La$_2$NiTe$_2$O$_{12}$ are reported. Its crystal structure is trigonal $R\bar{3}$, which is the same as that of Ba$_2$La$_2$NiW$_2$O$_{12}$…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
CoCr$_2$O$_4$ has attracted significant attention recently due to several interesting properties such as magnetostriction, magnetoelectricity etc.. More recent experiments on Fe substituted CoCr$_2$O$_4$ observed a variety of novel…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
Superconductivity (SC) with the suppression of long-range antiferromagnetic (AFM) order is observed in the parent compounds of both iron-based and cuprate superconductors. The AFM wave vectors are bicollinear ($\pi$, 0) in the parent…
We report long-range ordered antiferromagnetism concomitant with local iron displacements in the spin-ladder compound BaFe$_2$Se$_3$. Short-range magnetic correlations, present at room temperature, develop into long-range antiferromagnetic…
Anisotropic magnetic and electronic transport measurements were carried out on large single crystals of Fe1-xCoxSb2 (0<= x <=1). The semiconducting state of FeSb2 evolves into metallic and weakly ferromagnetic by substitution of Fe with Co…