Related papers: Structurally-driven magnetic state transition of b…
The magnetic ground state of nanosized systems such as Fe double chains, recently shown to form in the early stages of Fe deposition on Ir(100), is generally nontrivial. Using ab initio density functional theory we find that the straight…
We present results of first-principles calculations of the magnetic properties of Fe chains deposited on the Re(0001) surface. By increasing the length of the chain, a transition is found from an almost collinear antiferromagnetic state for…
Heterogeneous atomic magnetic chains are built by atom manipulation on a Cu$_2$N/Cu (100) substrate. Their magnetic properties are studied and rationalized by a combined scanning tunneling microscopy (STM) and density functional theory…
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…
Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very…
We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…
We study the magnetic properties of Fe_1+y Te, a parent compound of the iron-based high-temperature superconductors. Motivated by recent neutron scattering experiments, we show that a spin-1 exchange model, supplemented by a single-ion spin…
Using first-principles calculations, we study the occurrence of non-collinear magnetic order in monatomic Mn chains. First, we focus on freestanding Mn chains and demonstrate that they exhibit a pronounced non-collinear ground state in a…
The transport and structural properties of Fe1+yTe1-xSx (x=0, 0.05, and 0.10) crystals were studied in pulsed magnetic fields up to 65 T. The application of high magnetic fields results in positive magnetoresistance effect with prominent…
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…
On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$…
We investigate the interplay between the structural reconstruction and the magnetic properties of Fe doublelayers on Ir (111)-substrate using first-principles calculations based on density functional theory and mapping of the total energies…
A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent…
LuFe$_4$Ge$_2$ crystallizes in the ZrFe$_4$Si$_2$-type structure, hosting chains of Fe-tetrahedra giving rise to geometric frustration and low-dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a…
We construct a phase diagram of the parent compound Fe1+xTe as a function of interstitial iron x in terms of the electronic, structural, and magnetic properties. For a concentration of x < 10%, Fe1+xTe undergoes a "semimetal" to metal…
Results of magnetic field and temperature dependent neutron diffraction and magnetization measurements on oxy-arsenate Rb$_{2}$Fe$_{2}$O(AsO$_{4}$)$_{2}$ are reported. The crystal structure of this compound contains pseudo-one-dimensional…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the…
We theoretically investigate magnetic anisotropy in materials with non-critical elements to determine which symmetry conditions and atomic shell filling favor enhanced magnetic anisotropy. We study the magnetocrystalline anisotropies (MCA)…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…