相关论文: Structure, Stability and Mechanical Properties of …
Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for…
We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [Phys. Rev. E, \textbf{75}, 020402 (2007)] showed that for aspect ratios $a/b\ge 3$ the previously suggested stretched-fcc…
Ba$_2$IrO$_4$ has been refined in the tetragonal $I4/mmm$ phase without octahedral rotations, and its physical properties have been interpreted in this high-symmetry structure. However, the dynamical stability of this undistorted phase has…
Based on first-principles calculations, we propose that a layered electride Mg2O can serve as an effective substrate, in place of metal substrate, to grow honeycomb borophene (h-borophene). We first confirm the thermodynamic stability of…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
This study investigates 198 MX5Y5 (X, Y = B, C, or N) clathrate-like structures derived from MH10 superhydrides using high-throughput Density Functional Theory (DFT) geometry optimizations and phonon calculations. A wide variety of…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this work, we systematically investigated the crystal structures…
A correlation between the crystal structure and magnetic properties of system (1-x)BiFeO$_3$-(x)BaTiO$_3$ with compounds across the morphotropic phase boundary was studied using X-ray and neutron diffraction, magnetometry, and Mossbauer…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
The complex metal oxide Mn3TeO6 exhibits a corundum related structure and has been prepared both in forms of single crystals by chemical transport reactions and of polycrystalline powders by a solid state reaction route. The crystal…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
We report sample preparation, structure, electrical resistivity, magnetic susceptibility and heat capacity studies of a new compound Yb$_2$Ir$_3$Ge$_5$. We find that this compound crystallizes in an orthorhombic structure with a space group…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all…