Related papers: Exchange coupling in Eu monochalcogenides from fir…
The Curie temperature is one of the most fundamental physical properties of ferromagnetic materials and can be described by Weiss molecular field theory with the exchange interaction of neighboring atoms. Recently, the…
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with…
The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
In this work we investigate Ising and classical Heisenberg models for two and three dimensional lattices in presence of diluted ferromagnetic dimers. For such models the Curie temperature as a function of ratio of intra-dimer exchange…
We present a model study of ferromagnetic films consisting of free Bloch electrons coupled to localized moments (Kondo lattice films). By mapping the local interaction onto an effective Heisenberg Hamiltonian we obtain temperature and…
We consider the two-band double exchange model for manganites with Jahn-Teller (JT) coupling and explore the suppression of the ferromagnetism because of the JT distortion. The localized spins of the $\emph{t}_{2g}$ electrons are…
We explored the magnetic behavior of a common two-phase nanomagnetic system by Monte Carlo computer simulation of a modified Heisenberg model on a 3D complex lattice with single- and cluster-spins. The effect of exchange coupling between…
We have put into evidence the existence of an antiferromagnetic coupling between iron epilayers separated by a ZnSe crystalline semiconductor. The effect has been observed for ZnSe spacers thinner than 4 nm at room-temperature. The coupling…
We have investigated the thermal, transport and magnetic properties of URh$_{1-x}$Ru$_x$Ge alloys near the critical concentration $x_{cr} = 0.38$ for the suppression of ferromagnetic order. The Curie temperature vanishes linearly with $x$…
We present the results of paramagnetic LDA band structure calculations: band dispersions, densities of states and Fermi surfaces, for the new iron based high-temperature superconductor LiOHFeSe. Main structural motif providing bands in the…
Density functional theory is used to explore the possibility of inducing impurity band ferromagnetism in monolayers of semiconducting MoS2 by introducing holes into the narrow Mo 4d band that forms the top of the valence band. A large out…
The coexistence of ferromagnetism and metallic conduction in doped manganites has long been explained by a double-exchange model in which the ferromagnetic exchange arises from the carrier hopping. We evaluate the zero-temperature spin…
We investigate the exchange coupling constant $J_{ij}$ in Nd$_x$Fe$_{1-x}$ amorphous alloys with different compositions within the framework of first-principles calculation. We observed a strong atomic-dependence of $J_{ij}$ and its…
We investigate the structural, magnetocrystalline anisotropy, critical behaviour, and magnetocaloric effect in the layered room-temperature monoclinic ferromagnet Cr$_{1.38}$Te$_2$. The critical behavior is studied by employing various…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory may help to explore…
A partial substitution of Sm by Ce can have drastic effects on the magnetic performance, because it will introduce strain in the structure and breaks the lattice symmetry in a way that enhances the contribution of the Co atoms to…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…