Related papers: Optimizing $\alpha''$-Fe$_{16}$N$_2$ as permanent …

Strong permanent magnets mainly consist of rare earths ($R$) and transition metals ($T$). The main phase of the neodymium magnet, which is the strongest magnet, is Nd$_2$Fe$_{14}$B. Sm$_{2}$Fe$_{17}$N$_{3}$ is another magnet compound having…

We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…

Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find…

We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic,…

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 structural, dielectric, magnetic, and magnetoelectric (ME) properties of particulate composites containing lead-iron niobate and lead titanate piezoelectric 0.94[PbFe$_{0.5}$Nb$_{0.5}$O$_3$]-0.06[PbTi$_{0.5}$O$_3$] (PFN-PT) and…

Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…

This work reports on the bulk properties of the quaternary Heusler alloy Co$_2$Mn$_{1-x}$Fe$_x$Si with the Fe concentration $x=$. All samples, which were prepared by arc melting, exhibit $L2_1$ long range order over the complete range of Fe…

We employ a combination of machine learning and first-principles calculations to predict magnetic properties of rare-earth lean magnets. For this purpose, based on training set constructed out of experimental data, the machine is trained to…

The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…

A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M$_s$) and magnetic anisotropy…

Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl)…

The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…

We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order…

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…

The pursuit of high-performance, rare-earth-free magnetostrictive materials is crucial for advancing technologies in sensing, actuation, and microelectromechanical systems. Heusler alloys represent a promising, yet underexplored, class of…

On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic…

At certain compositions Ni-Mn-$X$ Heusler alloys ($X$: group IIIA-VA elements) undergo martensitic transformations, and many of them exhibit inverse magnetocaloric effects. In alloys where $X$ is Sn, the isothermal entropy change is largest…

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 Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…