Related papers: Ce and Dy substitutions in Nd$_{2}$Fe$_{14}$B: sit…
A systematic study of magnetocrystalline anisotropy is performed for R(La/Ce/Nd)2Fe14B tetragonal compound with the site substitution mechanism. Theoretical calculation suggests the 50% doping with Ce at 4f-site can lead to competitive…
Single crystals of (Nd1-xCex)2Fe14B are grown out of Fe-(Nd,Ce) flux. Chemical and structural analysis of the crystals indicates that (Nd1-xCex)2Fe14B forms a solid solution until at least x = 0.38 with a Vegard-like variation of the…
Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…
Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…
We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an…
Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+$U$ calculations to investigate the magnetic properties of…
Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe by Co in Fe16N2 with Co/Fe ratio smaller than 1 can greatly improve the magnetic…
We present a theory describing the single-ion anisotropy of rare earth (RE) magnets in the presence of point defects. Taking the RE-lean 1:12 magnet class as a prototype, we use first-principles calculations to show how the introduction of…
We present a theoretical investigation of the magnetocrystalline anisotropy (MA) in $R_2$Fe$_{14}$B ($R$ is a rare-earth element) magnets in consideration of the non-collinearity effect (NCE) between the $R$ and Fe magnetization directions.…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
The magnetic properties and structural stability of Nd$_{2}$Fe$_{14}X$ ($X$ = B, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of $X$. We find that B reduces the magnetic moment (per formula…
(Fe,Co)$_2$B-based compounds with specified 5$d$ substitutions are considered as promising materials for permanent magnets without rare-earth elements. We conducted a combined first-principles and experimental study focused on…
To guide improved properties coincident with reduction of critical materials in permanent magnets, we investigate via density functional theory (DFT) the intrinsic magnetic properties of a promising system,…
One of the possible approaches to decrease the demand for critical elements such as rare earths is to develop new sustainable magnets. Iron-based materials are suitable for gap magnets applications since iron is the most abundant…
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…
Substantial amounts of the transition metals Mn, Fe, Co, and Ni can be substituted for Li in single crystalline Li$_2$(Li$_{1-x}T_x$)N. Isothermal and temperature-dependent magnetization measurements reveal local magnetic moments with…
We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…
Studying single-atom magnetic anisotropy on surfaces enables the exploration of the smallest magnetic storage bit that can be built. In this work, magnetic anisotropy of a single rare-earth atom on a surface is studied computationally for…
We report the structural and magnetic properties of RNi (R=Dy, Tb$_{1/3}$Dy$_{1/3}$Ho$_{1/3}$, and Gd$_{1/5}$Tb$_{1/5}$Dy$_{1/5}$Ho$_{1/5}$Er$_{1/5}$) to investigate the high-entropy effect at the rare-earth site. The lattice parameters are…