相关论文: Intrinsic permanent magnetic characteristics beyon…
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…
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 propose a scheme of decomposition of the total relativistic energy in solids to intra- and interatomic contributions. The method is based on a variation of the speed of light from its value in relativistic theory to infinity (a…
Materials based on the Sm-Co system exhibit remarkable magnetic performance due to their high Curie temperature, large saturation magnetization, and strong magnetic anisotropy, which are the result of the electronic structure in Co and Sm…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
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,…
(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…
The mechanisms underlying the enhancement of magnetic anisotropies (MAs) of Sm ions, owing to valence electrons at the Sm site and the screened nuclear charges of ligands, are clarified using a detailed analysis of crystal fields (CF). In…
Magnetocrystalline anisotropy (MCA) in doped Ce$_{2}$Co$_{17}$ and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co…
Rare earth (RE)-free permanent magnets, as alternative substitutes for RE-containing magnets for sustainable energy technologies and modern electronics, have attracted considerable interest. We performed a comprehensive search for new hard…
The Fe$_5$PB$_2$ compound offers tunable magnetic properties via the possibility of various combinations of substitutions on the Fe and P-sites. Here, we present a combined computational and experimental study of the magnetic properties of…
In this work, compositions of CeFe11X and CeFe10X2 with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe11Ti compound, this particular compound became the starting point…
Uniaxially strained Fe--Co disordered alloys have emerged as promising candidates for cost-effective rare-earth-free permanent magnets due to their high magnetocrystalline anisotropy energy (MAE). Using first-principles, fully relativistic…
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…
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent…
Tailoring and controlling magnetic properties is an important factor for materials design. Here, we present a case study for Ni-based Heusler compounds of the type Ni$_2$YZ with Y = Mn, Fe, Co and Z = B, Al, Ga, In, Si, Ge, Sn based on…
The electronic structure, magnetic properties and phase formation of hexagonal ferromagnetic Fe$_{3}$Sn-based alloys have been studied from first principles and by experiment. The pristine Fe$_{3}$Sn compound is known to fulfill all the…
In rare-earth permanent magnets (REPM's), trade-off's between intrinsic magnetic properties are often encountered. A recent example is SmFe$_{12}$ where excellent magnetic properties can be achieved at the sacrifice of bulk structure…
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…
We investigated the anisotropic magnetic properties of CePd$_2$As$_2$ by magnetic, thermal and electrical transport studies. X-ray diffraction confirmed the tetragonal ThCr$_2$Si$_2$-type structure and the high-quality of the single…