Related papers: Calculating temperature-dependent properties of Nd…
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…
We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare earth intermetallic compound, Nd$_2$Fe$_{14}$B. The constrained Monte Carlo method is applied to a Nd$_2$Fe$_{14}$B bulk…
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for 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…
Single crystals of AlFe$_{2}$B$_{2}$ have been grown using the self flux growth method and then measured the structural properties, temperature and field dependent magnetization, and temperature dependent electrical resistivity at ambient…
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.…
The magnetic properties of the compound Fe$_5$Si$_{1-x}$P$_{x}$B$_2$ have been studied, with a focus on the Curie temperature $T_\textrm{C}$, saturation magnetization $M_\textrm{S}$, and magnetocrystalline anisotropy. Field and temperature…
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…
Nd$_2$Fe$_{14}$B's unsurpassed, hard magnetic properties for a wide range of temperatures result from a combination of a large volume magnetization from Fe and a strong single-ion anisotropy from Nd. Here, using finite temperature…
We investigated the magnetic properties of Sendust (Fe-Al-Si) alloys not only at 0 K but also at finite-temperatures by means of the first-principles calculations assuming A2, B2, and DO3 structures. We confirmed that the itinerant…
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…
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 investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
A model of magnetic interactions in the ordered ferromagnetic FePt is proposed on the basis of first-principles calculations of non-collinear magnetic configurations and shown to be capable of explaining recent measurements of magnetic…
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…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
Spin-lattice dynamics is used to study the magnetic properties of Fe foams. The temperature dependence of the magnetization in foams is determined as a function of the fraction of surface atoms in foams, nsurf. The Curie temperature of…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
We present a novel finite-temperature second-order perturbation method incorporating spin-orbit coupling to investigate the temperature-dependent site-resolved contributions to the magnetocrystalline anisotropy energy (MAE), specifically…