相关论文: Electronic and magnetic structures of ternary iron…
Calculations of the electronic and magnetic properties of the non-magnetic metallic compound YFe$_2$Si$_2$ are reported. These show that at the density functional level a magnetic state involving ordering along the $c$-axis. The electronic…
Nowdays, multiferroic materials with magnetoelectric coupling have many real-world applications in the fields of novel memory devices. It is challenging is to create multiferroic materials with strongly coupled ferroelectric and…
Superconductors and multiferroics are two of the hottest branches in condensed matter physics. The connections between those two fields are fundamentally meaningful to unify the physical rules of correlated electrons. Recently,…
Results are reported for the $f$-electron intermetallic CeAuAl$_4$Ge$_2$, where the atomic arrangement of the cerium ions creates the conditions for geometric frustration. Despite this, magnetic susceptibility measurements reveal that the…
Employing first-principles based calculations, we reexamined the high-pressure phases of the vacancy-ordered iron-selenides, i.e. A2Fe4Se5 phase. A magnetic transition from the block-spin antiferromagnetic phase to Neel-AM phase is observed…
The recent synthesis of the chromium selenide compound LiCrSe$_2$ constitutes a valuable addition to the ensemble of two-dimensional triangular lattice antiferromagnets (2D-TLA). In this work we present the very first comprehensive study of…
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…
The iron-selenides are important because of their superconducting properties. Here, an unexpected phenomenon is predicted to occur in an iron-selenide compound with a quasi-one-dimensional ladder geometry: BaFe$_2$Se$_3$ should be a…
The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the…
We have systematically studied the magnetic properties of chromium chalcogene compounds FeCr$_2$Se$_{4-x}$Te$_x$. The FeCr2Se4 undergoes antiferromagnetic ordering below 222 K. Substitution of tellurium lowers the antiferromagnetic ordering…
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…
We report on the magnetic properties of CsCo$_2$Se$_2$ with ThCr$_2$Si$_2$ structure, which we have characterized through a series of magnetization and neutron diffraction measurements. We find that CsCo$_2$Se2$_2$ undergoes a phase…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
Iron orbitals in orthorhombic iron selenide (FeSe) can produce charge-like multipoles that are polar (parity-odd). Orbitals in question include Fe(3d), Fe(4p) and p-type ligands that participate in transport properties and bonding. The…
The magnetic and electronic properties of the layered Zintl-phase compound EuAl$_2$Ge$_2$ crystallizing in the trigonal CaAl$_2$Si$_2$-type structure are reported. Our neutron-diffraction measurements show that EuAl$_2$Ge$_2$ undergoes…
We examine superconductivity in the mesoscopically mixed antiferromagnetic(AF) and superconducting (SC) phases of ternary iron selenides K$_{y}$Fe$_{2-x}$Se$_{2}$. It is shown that the interlayer hopping and AF order are key factors to…
We present the results of electronic structure calculations for the two-dimensional ferromagnet Rb_2CrCl_4. They are obtained by the augmented spherical wave method as based on density functional theory and the local density approximation.…
The relationship between vacancy ordering and magnetism in TlFe1.6Se2 has been investigated via single crystal neutron diffraction, nuclear forward scattering, and transmission electron microscopy. The examination of chemically and…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
The iron-based superconductors represent a promising platform for high-temperature superconductivity, but the interactions underpinning their pairing present a puzzle. The EuFe$_2$As$_2$ family is unique among these materials for having…