Related papers: Boron cage effects on Nd-Fe-B crystal structure's …

Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…

We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…

Neutron diffraction was used to determine the crystal structure and magnetic ordering pattern of a La2CuO4 single crystal, with and without applied magnetic field. A previously unreported, subtle monoclinic distortion of the crystal…

Analysis of the intriguing physical properties of the dodecaborides, $R$B$_{12}$, requires accurate data on their crystal structure. We show that a simple cubic model fits well with the atomic positions in the unit cell but cannot explain…

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…

Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…

The preference for the occupation of solute atoms like B, C, N, and O at various sites in iron is generally explained by the size of the solute and the volume available for the solute atoms to occupy. Such an explanation based on the size…

Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…

This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…

Synchrotron x-ray diffraction experiments were performed on BaFe$_2$As$_2$ and Sr(Fe$_{1-x}$Co$_{x}$)$_2$As$_2$ single crystals as a function of temperature and applied magnetic field along the tetragonal $[1 \bar{1} 0]$ direction,…

The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…

A delicate balance between various factors such as site occupancy, composition and magnetic ordering seems to affect the stability of the martensitic phase in Mn$_{2}$Ni$_{1+x}$Sn$_{1-x}$. Using first-principles DFT calculations, we explore…

Elastic neutron scattering studies of an optimized LaFeAsO single crystal reveal that upon cooling, an onset of the tetragonal (T)-to-orthorhombic (O) structural transition occurs at $T_\texttt{S} \approx 156$ K, and it exhibits a sharp…

A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…

Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional theory. First, we systematically compare energies and ground…

Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…

The orthorhombic compound NdFe$_2$Al$_{10}$ has been studied by powder and single-crystal neutron diffraction. Below $T_N$ = 3.9 K, the Nd$^{3+}$ magnetic moments order in a double-$k$ [$\mathbf{k}_1 = (0, \frac{3}{4}, 0)$, $\mathbf{k}_2 =…

The intermetallic $\tau_{11}$ Al$_4$Fe$_{1.7}$Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the $\tau_{11}$ phase through a…

We have investigated the influence of Ca ions substitution on the structural and superconducting properties of (Nd1-xCax)(Ba1.6La0.4)Cu3Oz system. Magnetization, X-ray diffraction and neutron diffraction studies have been carried out on a…

A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…