Related papers: Bi-collinear antiferromagnetic order in the tetrag…
We apply a Hartree-Fock approximation to a two-orbital model proposed for Fe pnictide superconductors. It is found that the antiferromagnetic (AFM) order with the ordering vector Q=(pi,0) is realized. The AFM order appears simultaneously…
The influence of hydrostatic pressure and ab-plane strain on the magnetic structure of FeTe is investigated from first principles. The results of calculations reveal a phase transition from antiferromagnetic double-stripe ordering at…
Several superconducting transition temperatures in the range of 30-40 K were reported in the recently discovered intercalated FeSe sytem (A1-xFe2-ySe2, A = K, Rb, Cs, Tl). Although the superconducting phases were not yet conclusively…
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…
We investigate structural, magnetic, and electronic properties of SrFeAsF as a new parent for superconductors using state-of-the-art density-functional theory method. Calculated results show that striped antiferromagnetic order is the…
A well-known feature of CaFe$_{2}$As$_{2}$-based superconductors is the pressure-induced collapsed tetragonal phase that is commonly ascribed to the formation of an interlayer As-As bond. Using detailed X-ray scattering and spectroscopy, we…
Iron telluride FeTe is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wavevectors $(\pi/2,\pi/2)$ and $(\pi/2,-\pi/2)$,…
We investigate the phase diagram of the anisotropic spin-1/2 triangular lattice antiferromagnet, with interchain diagonal exchange J' much weaker than the intrachain exchange J. We find that fluctuations lead to a competition between…
Double perovskites of the form A_2BB'O_6 usually involve a transition metal ion, B, with a large magnetic moment, and a non magnetic ion B'. While many double perovskites are ferromagnetic, studies on the underlying model reveal the…
PbFe$_{1/2}$Ta$_{1/2}$O$_{3}$ (PFT) belongs to the family of PbB$'_{x}$B$"_{1-x}$O$_{3}$ which have inherent chemical disorder at the B-site. Due to this disorder, a complex magnetic phase diagram is expected in the material. In this paper,…
Iron telluride (FeTe), a relative of the iron based high temperature superconductors, displays unusual magnetic order and structural transitions. Here we explore the idea that strong correlations may play an important role in these…
We investigate theoretically the phase diagram of a classical Heisenberg antiferromagnet on the pyrochlore lattice perturbed by a weak second-neighbor interaction J_2. The huge ground state degeneracy of the nearest-neighbor Heisenberg…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
This work is devoted to the analysis of orbital patterns and related to them interatomic magnetic interactions in centrosymmetric monoclinic structures of BiMnO$_3$, which have been recently determined experimentally. First, we set up an…
We investigate the electronic structures of FeSe in the presence of different possible orders. We find that only ferro-orbital order (FO) and collinear antiferro-magnetism (C-AFM) can simultaneously induce splittings at $\Gamma$ and M.…
By calculating orbitally resolved Pauli susceptibilities within maximally localized Wannier orbital basis transformed from first principles band structures, we find that magnetism in Fe$_{1+x}$Te still has its itinerant origin even without…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe$_{1.23}$Te$_3$, which is a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is…
We consider the electronic properties of layered molecular crystals of the type theta-D$_2$A, where A is an anion and D is a donor molecule such as BEDT-TTF [where BEDT-TTF is bis-(ethylenedithia-tetrathiafulvalene)] which is arranged in…