Related papers: Boron cage effects on Nd-Fe-B crystal structure's …
The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich…
We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
In accordance with a relation between the lattice parameter c and the concentration of holes p, which has been found earlier for the YBa2Cu3O6+d compound, we obtain the p parameter in the same manner for the solid solution Nd1.2Ba1.8Cu3O6+d…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all…
Lanthanide-doped fluorides are promising materials for advanced photonic and quantum applications due to their wide bandgap, low phonon energy, and chemical stability. In this work, we present a systematic comparative study of ytterbium…
By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…
Effects of Fe-substitution on the crystal structure and magnetic correlations of the geometrically frustrated antiferromagnets YBaCo4-xFexO7+{\delta} (x = 0, 0.2, 0.4, 0.5, 0.6, and 0.8) have been studied by neutron diffraction, M\"ossbauer…
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…
The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$. Two one-center clusters centered on Ca and Y are built and 20 substitutions of Ca and Y…
A systematic study of magnetocrystalline anisotropy is performed for R(La/Ce/Nd)2Fe14B tetragonal compound with the site substitution mechanism. Theoretical calculation suggests the 50% doping with Ce at 4f-site can lead to competitive…
Transition metal dichalcogenides (TMDs) enable magnetic property engineering via intercalation, but stoichiometry-structure-magnetism correlations remain poorly defined for Fe-intercalated $\mathrm{NbSe_2}$. Here, we report a systematic…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
A new boron-rich ternary phase, Mg4Fe1.1B13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB2 during high-pressure,…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
Borides are a rich material family. To push the boundaries of borides' properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
Investigation of crystallization in an 5BDSR amorphous alloy by system Fe-Cu-Nb-Si-B under the influence of an incoherent optical radiation generated by gas discharge flash-lamp using X-ray diffraction scattering. It is shown that depending…
Crystal and magnetic structures of $R_2$Ni$_2$In ($R$ = Tb and Ho) have been studied by powder neutron diffraction at low temperatures. The compounds crystallize in an orthorhombic crystal structure of the Mn$_2$AlB$_2$-type. At low…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…