Related papers: Predicting the Curie temperature in substitutional…
The results of electrical resistivity, heat capacity and magnetic susceptibility behavior of new class of alloys, Ce_{2-x}La_{x}CoSi_{3}, are reported. The x= 0.0 alloy is mixed valent and La substitution for Ce (x= 0.25) induces linear…
The Curie temperature TC is investigated as a function of the hole concentration p in thin films of ferromagnetic semiconductor (Ga,Mn)As. The magnetic properties are probed by transport measurements and p is varied by the application of an…
The binary Re$_{1-x}$Mo$_x$ alloys, known to cover the full range of solid solutions, were successfully synthesized and their crystal structures and physical properties investigated via powder x-ray diffraction, electrical resistivity,…
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Ti-Ta-X (X = Al, Sn, Zr) compounds are emerging candidates as high-temperature shape memory alloys (HTSMAs). The stability of the one-way shape memory effect (1WE), the exploitable pseudoelastic (PE) strain intervals as well as the…
Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…
The development of magnetic refrigerators that operate at room temperature without the use of environmentally harmful substances represents a significant advancement in eco-friendly technology. These refrigerators employ the magnetocaloric…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
The genesis of the Curie-Weiss magnetic response observed in most transition metals that are Fermi liquids at low temperatures has been an enigma for decades and has not yet been fully explained from microscopic principles. We show on the…
New determination of the magnetic anisotropy from single crystals of (Fe$_{1-x}$Co$_x$)$_2$B alloys are presented. The anomalous temperature dependence of the anisotropy constant is discussed using the standard Callen-Callen theory, which…
The electronic properties, exchange interactions, finite-temperature magnetism, and transport properties of random quaternary Heusler Ni$_{2}$MnSn alloys doped with Cu- and Pd-atoms are studied theoretically by means of {\it ab initio}…
We present the theoretical study of thermodynamical properties of fcc-Cu(001) substrate covered by iron-cobalt monolayer as well as by incomplete iron layer. The effective two-dimensional Heisenberg Hamiltonian is constructed from first…
An extended atomistic spin model allowing for studies of the finite temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parameterization from a first principles basis,…
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…
The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo…
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,…