相关论文: High performance magnetic material with Ce and La:…

A first-principles approach combining density functional and dynamical mean-field theories in conjunction with a quasi-atomic approximation for the strongly localized 4$f$ shell is applied to Nd$_{2}$Fe$_{14}$B-based hard magnets in order…

By understanding the small easy axis magnetocrystalline anisotropy energy (MAE) of hexagonal Ce2Co17, an attempt has been made to improve anisotropy and consequently to obtain better characteristics for a high energy permanent magnet via…

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…

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…

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…

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…

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…

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…

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…

By performing density functional calculations, we find a giant magnetocrystalline anisotropy (MCA) constant in abundant element cerium (Ce) substituted M-type hexaferrite, in the energetically favorable strontium site, assisted by a quantum…

The effect of Ir substitution for Os in CeOs2Al10, with an unusually high Neel temperature of T~28.5K, has been studied by high-resolution neutron diffraction and magnetization measurements. A small amount of Ir (~ 8%) results in a…

Prospects for light-rare-earth-based permanent magnet compound R$_{2}$Fe$_{14}$B (R=La$_{1-x}$Ce$_{x}$ with $0 \le x\le 1$) are inspected from first principles referring to the latest experimental data. Ce-rich 2:14:1 compounds come with…

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…

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…

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…

In intercalated transition metal dichalcogenide $Fe_xTaS_2$ (0.2 $\leq$ x $\leq$ 0.4) single crystals, large magnetic anisotropy is observed. Transport property measurements indicate that heavy Fe-doping leads to a large anisotropy of…

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…

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…

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.…

We demonstrate by means of fully relativistic first principles calculations that, by substitution of Fe by Cr, Mn, Co, Ni or Cu in FePt-L10 bulk alloys, with fixed Pt content, it is possible to tune the magnetocrystalline anisotropy energy…