相关论文: Ab-initio based models for temperature-dependent m…

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}…

The interplay between quantum and thermal fluctuations can induce rich phenomena at finite temperatures in strongly correlated fermion systems. Here we report a {\it numerically exact} auxiliary-field quantum Monte Carlo (AFQMC) study for…

The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…

This study presents a machine learning approach to predict the Curie temperature in binary alloys, specifically focusing on the Fe-Pt, Fe-Ni, Fe-Pd, and Co-Pt compounds within a concentration range of 10 to 90 atomic percent. The optimal…

We provide a systematic analysis of finite-temperature magnetic properties of random alloys Fe$_x$Ni$_{1-x}$ with the face-centered-cubic structure over a broad concentration range $x$. By means of the spin-polarized relativistic…

We study magnon properties in terms of spin stiffness, Curie temperatures and magnon spectrum of Fe-Ni, Co-Ni and Fe-Co random alloys using a combination of electronic structure calculations and atomistic spin dynamics simulations.…

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…

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…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

We study theoretically the influence of the temperature and disorder on the spin wave spectrum of the magnonic crystal Fe$_{1-c}$Co$_{c}$. Our formalism is based on the analysis of a Heisenberg Hamiltonian by means of the wave vector and…

We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…

The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…

We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…

We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its…

Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…

A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…

Experimental investigations of diluted magnetic semiconductors indicate a strong relation between Curie temperature and conductivity. Both quantities depend non trivially on the concentration of magnetic impurities, the carrier density, and…

The electronic structure and magnetic exchange interactions in pure and V-doped Fe16N2 are studied within the framework of density functional theory. The Curie temperatures were obtained with both mean field approximation (MFA) as well as…