Related papers: Structurally-driven magnetic state transition of b…
Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while…
First-principles total energy calculations and experimental measurements were performed to study the surface reconstructions of the magnetostrictive Fe3Ga alloy. The magnetostrictive behavior was evaluated in the bulk by compressing and…
We present an {\it ab-initio} study of the spin-transfer torque in a Fe/MgO/FePt/Fe magnetic tunnel junctions. We consider a FePt film with a thickness up to six unit cells, either in direct contact with the MgO spacer or with an…
Ultra-thin film of FeRh on insulator MgO substrate has been investigated usingab-initio electronic structure calculations. From this calculation, we have found the interesting effect of epitaxial strain on the magnetocrystalline anisotropy…
First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…
The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} \sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray…
The results of the LSDA+U calculations for pyroxenes with diverse magnetic properties (Li,Na)TM(Si,Ge)$_2$O$_6$, where TM is the transition metal ion (Ti,V,Cr,Mn,Fe), are presented. We show that the anisotropic orbital ordering results in…
The iron-based high temperature superconductors exhibit a rich phase diagram reflecting a complex interplay between spin, lattice, and orbital degrees of freedom [1-4]. The nematic state observed in many of these compounds epitomizes this…
One-dimensional (1D) magnetism offers unidirectional spin interactions that allow unique tunable properties and unconventional spin phenomena. However, it often suffers from poor stability, limiting practical applications. In this regard,…
The exchange bias at ferromagnetic/antiferromagnetic interfaces strongly depends upon the state of antiferromagnetic (AF) layer which, due to strong magnetoelastic coupling, is sensitive to mechanical stresses. In the present paper we…
Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+…
Electronic and magnetic properties of the heavily H-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). We found a…
We report the results of a comparative study of the magnetic microstructure of textured and isotropic $\mathrm{Nd}_2\mathrm{Fe}_{14}\mathrm{B}/\alpha$-$\mathrm{Fe}$ nanocomposites using magnetometry, transmission electron microscopy,…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We have studied the magnetic configuration in ultrathin antiferromagnetic Mn films grown around monoatomic steps on an Fe(001) surface by spin-polarized scanning tunneling microscopy/spectroscopy and ab-initio-parametrized self-consistent…
Composition-driven structural transitions in Bi1-xCaxFe1-xMnxO3 ceramics prepared by the tartaric acid modified sol-gel technique have been studied to analyze its effect on the magnetic properties of bismuth ferrite (BiFeO3). It was…
The superconducting series, Fe(Te,Se), has a complex structural and magnetic phase diagram that is dependent on composition and occupancy of a secondary interstitial Fe site. In this letter, we show that superconductivity in Fe1+xTe0.7Se0.3…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…