Related papers: Predicting the Curie temperature in substitutional…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…
To explore the possibility of quantum phase transitions and even quantum criticality in LaCrSb$_3$ based compounds, we performed measurements under pressure as well as a vanadium substitution study. The Curie temperature of LaCrSb$_3$ was…
The Heusler compounds Mn$_2$TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb) are of large interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of the structural and magnetic…
A disordered alloy Ap B1-p where both A and B represent the magnetic atoms with respective spin SA =1/2 and SB =1 and whose magnetic interaction can be described through Ising Hamiltonian is treated using the cluster-variational method. In…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Achieving the compositionally ordered state in a substitutional alloy of two or more species can often be even critical for improving its functional properties. To produce a highly ordered alloy, a longtime high-temperature (up to T=1000 K)…
Polycrystalline CrTe1-xSex samples were prepared using the conventional solid-state reaction technique and characterized by x-rad diffraction, temperature- and field- dependent magnetization for possible use in magnetocaloric cooling.…
We present a novel finite-temperature second-order perturbation method incorporating spin-orbit coupling to investigate the temperature-dependent site-resolved contributions to the magnetocrystalline anisotropy energy (MAE), specifically…
We report the variation of ferromagnetic order in the pseudo-ternary compounds URh_{1-x}Co_{x}Ge (0 \leq x \leq 1). Magnetization and transport data taken on polycrystalline samples show that the Curie temperature T_{C} gradually increases…
Superconducting transition temperature $T_C$ of some of the cubic $\beta$-phase Mo$_{1-x}$Re$_x$ alloys with x > 0.10 is an order of magnitude higher than that in the elements Mo and Re. We investigate this rather enigmatic issue of the…
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and…
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the…
Members of the CaK(Fe$_{1-x}$Cr$_{x}$)$_{4}$As$_{4}$ series have been synthesized by high-temperature solution growth in single crystalline form and characterized by X-ray diffraction, elemental analysis, magnetic and transport…
The Invar effect in ferromagnetic Fe-Ni, Fe-Pt, and Fe-Pd alloys is investigated theoretically by means of a computationally efficient scheme. The procedure can be divided into two stages: study of magnetism and calculations of structural…
Fe$_2$P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the…
We present a first-principles investigation of NdFe$_{12}$ and NdFe$_{12}$X (X = B, C, N, O, F) crystals with the ThMn$_{12}$ structure. Intersite magnetic couplings in these compounds, so-called exchange couplings, are estimated by…
First principles studies were performed in order to find out the possibility of inducing half-metallicity in Heusler Compound CoFeMnSb, by means of alloying it with 3d-transition metal elements. Proper alloying element is selected through…
Polycrystalline samples of Lu{1-x}Sc{x}MnSi (x= 0, 0.25, 0.50) are studied using powder x-ray diffraction (XRD), heat capacity Cp, magnetization M, magnetic susceptibility chi, and electrical resistivity rho measurements versus temperature…
The ultrasonic properties of La$_{1-x}$Ca$_{x}$MnO$_{3}$ ($x\approx 0.25$) with the Curie temperature $T_C$ about 200 K are studied. Temperature dependences of longitudinal and transverse sound velocities were measured in zero magnetic…