Related papers: Structures and magnetic properties of Co-Zr-B magn…
(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…
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…
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 synthesized pure and Co-doped (6.25 12.5 at.) ZrO$_2$ nanopowders in order to study their magnetic properties.We analyzed magnetic behavior as a function of the amount of Co and the oxygenation, which was controlled by low pressure…
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination…
The structural and magnetic properties of Co$_{18-m}$Cu$_m$ ($0\leq m\leq 18$) clusters are investigated with a genetic algorithm and a $spd$-band model Hamiltonian in the unrestricted Hartree-Hock approximation respectively. In general, Cu…
CoPt or FePt equiatomic alloys order according to the tetragonal L10 structure which favors their strong magnetic anisotropy. Conversely magnetism can influence chemical ordering. We present here {\it ab initio} calculations 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…
Precise magnetic structures of RMn2O5, with R= Y, Ho, Bi in the commensurate/ferroelectric regime, have been determined by single-crystal neutron diffraction. For each system, the integrated intensities of a large number of independent…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
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…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
The magnetic and structural properties of polycrystalline Co$_{4-x}$ Ni$_x$ Nb$_2$ O$_9$ (x=1,2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT)…
The maximum coercivity that can be achieved for a given hard magnetic alloy is estimated by computing the energy barrier for the nucleation of a reversed domain in an idealized microstructure without any structural defects and without any…
The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a…
Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive, since the conventional mechanisms for the magnetic…
We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to…
Generating high magnetic fields requires materials with not only high electric conductivity, but also good strength properties in order to withstand the necessarily strong Lorentz forces. A number of bi-metal composites, most notably Cu/Nb,…
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this conventional strategy has indeed led to the…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…