Related papers: Predicting the Curie temperature in substitutional…
Novel Ni-Co-Mn-Ti all-d-metal Heusler alloys are exciting due to large multicaloric effects combined with enhanced mechanical properties. An optimized heat treatment for a series of these compounds leads to very sharp phase transitions in…
We investigate the effect of chemical disorder on the magnetic exchange couplings and the Curie temperature ($T_{\text{c}}$) in L1$_0$-ordered FeNi using first-principles-based calculations. We use supercells to model chemical disorder, to…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
Recent realizations of intrinsic, long-range magnetic orders in two-dimensional (2D) van der Waals materials have ignited tremendous research interests. In this work, we employ the XXZ Heisenberg model and Monte Carlo simulations to study a…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
The electronic structure of diluted (Ga,Mn)As magnetic semiconductors in the presence of As-antisites and magnetic disorder is studied within the framework of the local spin density approximation. Both the chemical and magnetic disorders…
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…
We present a semi-analytic theory for the Curie temperature in diluted magnetic semi-conductors that treats disorder effects exactly in the effective Heisenberg Hamiltonian, and spin fluctuations within a local RPA. The exchange couplings…
The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the…
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 have investigated the evolution of ferromagnetic order in the correlated metal URhGe (Curie temperature $T_{\rm C} = $9.5 K) by chemical substitution of Ru, Co and Si. Polycrystalline samples URh$_{1-x}$Ru$_x$Ge ($x \leq $0.6),…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
We have studied selected rare earth doped and transition metal doped CeFe2 compounds by examining their structural, magnetic and magneto-thermal properties. With substitution of Ce by 5 and 10% Gd and 10% Ho, the Curie temperature can be…
The temperature dependence of the Hall coefficient of a series of ferromagnetic Ga(1-x)Mn(x)As samples is measured in the temperature range 80K < T < 500K. We model the Hall coefficient assuming a magnetic susceptibility given by the…
Predicting the Curie temperature ($T_\mathrm{C}$) of magnetic materials is crucial for advancing applications in data storage, spintronics, and sensors. We present a machine learning (ML) framework to predict $T_{\mathrm{C}}$ using a…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
The cubic Laves phases including YFe$_2$, YCo$_2$, ZrFe$_2$, and ZrCo$_2$ are considered as promising candidates for application in hydrogen storage and magnetic refrigeration. While YFe$_2$ and ZrFe$_2$ are ferromagnets, alloying with Co…