Related papers: Electronic structure and magnetism in disordered b…
Alpha-Fe2O3 and alpha-Cr2O3 has been mechanical alloyed to prepare Fe1-xCrxO3 oxides for x = 0.2-0.8. Synchrotron X-ray diffraction and Raman spectra have shown inhomogeneous structure of {\alpha}-Fe2O3 and {\alpha}-Cr2O3 phases in…
We report the structural and magnetic properties of a quantum magnet PbCuTeO5. The triclinic structure of PbCuTeO5 comprises of alternating layers (ab-planes), in which one layer is composed of S = 1/2 dimer chains and another layer is…
We study the electronic and magnetic properties of L1$_0$ phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L1$_0$ FeNi has a slightly…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
The temperature dependence of the electronic and atomic structure of the colossal magnetoresistive oxides $La_{1-x}Sr_{x}MnO_{3}$ (x = 0.3, 0.4) has been studied using core and valence level photoemission, x-ray absorption and emission, and…
An analysis of the magnetocaloric properties of the pure and substituted Fe2P compounds is made based on KKR-CPA electronic structure calculations and magnetisation M(H,T) measurements. The computed electronic densities of states and…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…
We present a comprehensive investigation of the electronic structure, magnetization, specific heat, and crystallography of TbSi (FeB structure type) and TbSi$_{0.6}$Ge$_{0.4}$ (CrB structure type) compounds. Both TbSi and…
Doped Heusler compounds Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure of the ordered, doped Heusler compound Co$_2$Cr$_{1-x}$Fe$_{x}$Al ($x=n/4,…
By means of Monte Carlo simulation with local spin update Metropolis algorithm, we have elucidated non-equilibrium phase transition properties and stationary-state treatment of a disordered binary ferromagnetic alloy of the type…
We study the magnetocaloric effect and critical behavior of Co$_2$Cr$_{1-x}$Mn$_x$Al ($x=$ 0.25, 0.5, 0.75) Heusler alloys across the ferromagnetic (FM) transition (T$_{\rm C}$). The Rietveld refinement of x-ray diffraction patterns exhibit…
Detailed investigations of structural, magnetic and electronic transport properties of hole-doped high-entropy rare-earth manganites are presented. The high-entropy samples (LaNdPrSmEu)$_{1-x}$Sr$_x$MnO$_3$ (0$\leq$\textit{x}$\leq$0.5),…
Fe2Al5 contains a Fe-Al matrix through which are threaded disordered one-dimensional chains of overlapping Al sites. We report magnetic, nuclear-magnetic-resonance (NMR), and specific-heat measurements addressing its magnetic and…
Materials with magnetoelectric coupling (MEC) between ferroic orders at room temperature are emerging field in modern technology and physics. BaTiO3 is a robust ferroelectric in which several doping has led to MEC. In Ca and Mn modified…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…
The geometrically frustrated two dimensional triangular lattice magnets A${_4}$B'B${_2}$O$_{12}$ (A = Ba, Sr, La; B' = Co, Ni, Mn; B = W, Re) have been studied by x-ray diffraction, AC and DC susceptibilities, powder neutron diffraction,…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential…