Related papers: Monoclinic YFe$_{12}$ phases predicted from first …
A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co$_3$Mn$_2$Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
Off-stoichiometric Ni$_2$MnIn Heusler alloys have drawn recent attention due to their large magnetocaloric entropy change associated with the first-order magneto-structural transition. Here we present crystal structural, calorimetric and…
Two-dimensional (2D) magnetic materials with strong magnetostriction are interesting systems for strain-tuning the magnetization, enabling potential for realizing spintronic and nanomagnetic devices. Realizing this potential requires…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
A caged compound CeOs2Al10, crystallizing in the orthorhombic YbFe2Al10-type structure, undergoes a mysterious phase transition at T_0=29 K. We report the results of electron diffraction, magnetization, and magnetoresistance for single…
La$_{0.4}$Na$_{0.6}$Fe$_2$As$_2$ single crystals have been grown out of an NaAs flux in an alumina crucible and characterized by measuring magnetic susceptibility, electrical resistivity, specific heat, as well as single crystal x-ray and…
The correlation between static magnetoelectric coupling and magnetic structure was investigated in $TbMn_{0.98}Fe_{0.02}O_{3}$ with magnetic field up to 8 T and down to 2 K. Single-crystal neutron diffraction experiments reveal a…
Free standing, low strain, single crystals of pure and titanium doped VO$_{2}$ were grown out of an excess of V$_{2}$O$_{5}$ using high temperature solution growth techniques. At $T_{MI} \sim$ 340 K, pure VO$_{2}$ exhibits a clear…
A single material achieving multiple topological phases can provide potential application for topological spintronics, whereas the candidate materials are very limited. Here, we report the structure, physical properties, and possible…
Magnetocaloric materials can be useful in magnetic refrigeration applications, but to be practical the magneto-refrigerant needs to have a very large magnetocaloric effect (MCE) near room temperature for modest applied fields (<2 Tesla)…
We successfully synthesized two new compounds Rb$_x$Fe$_{2-y}$S$_2$ and Cs$_x$Fe$_{2-y}$S$_2$ which were isostructural with K$_x$Fe$_{2-y}$Se$_2$ superconductor. We systematically investigated the resistivity, magnetism and thermoelectric…
The specific heat and thermodynamics of ${\rm Fe}_2{\rm P}$ single-crystals around the first order paramagnetic (PM) to ferromagnetic (FM) phase transition at $T_{\rm C} = 217 \,{\rm K}$ are empirically investigated. The magnitude and…
A new disordered atom configuration in Fe2CrGa alloy has been created by ball-milling method. This leads to a significant enhancement of the magnetic moment up to 3.2~3.9 {\mu}B and an increase of Curie temperature by about 200 K, compared…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
This paper presents results of a recent study of multiferroic \CCO\ by means of single crystal neutron diffraction. This system has two close magnetic phase transitions at $T\nsub{N1}=24.2$ K and $T\nsub{N2}=23.6$ K. The low temperature…
The structural stability of CeFe$_{12}$ is investigated by using first-principles calculation. The formation energies of CeFe$_{12}$ relative to the Ce$_{2}$Fe$_{17}$ + bcc-Fe phase and to the CeFe$_{2}$ + bcc-Fe phase are calculated with…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…