Related papers: Electronic structure and magnetism in disordered b…
The aim of this work is to investigate the structural and magnetic characteristics of Fe thin films with a triangular (hexagonal) lattice surfaces (fcc (111) and bcc (111)). The properties of these structures have been calculated using…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
First principles electronic structure calculations have been carried out on ordered double perovskites Sr_2B'B"O_6 (for B' = Cr or Fe and B" 4d and 5d transition metal elements) with increasing number of valence electrons at the B-sites,…
We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In…
RRhGe (R=Tb, Dy, Er, Tm) compounds have been studied by a number of experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and electrical properties. All the compounds are…
In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…
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…
Phase transitions, compensation phenomenon and magnetization of a ferro-ferrimagnetic ternary alloy AB$_{\rho}$C$_{1-\rho}$ composed of three different kinds of magnetic ions A, B and C with the spin magnitude 1/2, 1 and 3/2 are examined…
The crystal and magnetic structures of AlFe2B2 have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation…
We have studied the effect of Fe addition on the structural and magnetic transitions in the magnetic shape memory alloy Ni-Mn-Ga by substituting systematically each atomic species by Fe. Calorimetric and AC susceptibility measurements have…
In the disordered local moment picture, we calculated the magnetization (M) and magnetic anisotropy energy (MAE) of FePt, CoPt, and MnAl ordered alloys and body-centered tegragonal FeCo (bct-FeCo) disordered alloy, assuming spatially…
On the basis of a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We apply the…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
Electronic correlation can strongly influence the electronic properties of two-dimensional (2D) materials with open d- or f-orbitals. Herein, by taking single-layer (SL) H-FeBr$_2$ as a representative of the SL H-FeX$_2$ (X=Cl, Br, I)…
Recent experiments on the amorphous magnetic semiconductor Gd_x Si_{1-x}, Phys. Rev. Lett. 77, 4652 (1996), ibid 83, 2266 (1999), ibid 84, 5411 (2000), ibid 85, 848 (2000), have revealed an insulator-metal transition (i-m-t), as a function…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…