Related papers: Low compressible BP$_3$N$_6$

The properties of Mo_6S_6 nanowires were investigated with ab-initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo_6Se_6 and Mo_6S_(9-x)I_x, and the crystals are…

Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…

Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and…

We report on the mechanical properties of few-layer black phosphorus (BP) nanosheets, in high vacuum and as a function of time of exposure to atmospheric conditions [1]. BP flakes with thicknesses ranging from 4 to 30 nm suspended over…

Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

We report on the crystal growth and characterization of ABi3 (A=Ba,Sr) superconductors. Single crystals of both compounds were grown by the self-flux technique. BaBi3 crystallized in a tetragonal structure with space group P4/mmm and SrBi3…

The structural, vibrational, and optical properties of Rb$_2$TeBr$_6$ have been investigated under high pressure using synchrotron X-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At…

We report a high-pressure single-crystal synchrotron x-ray diffraction on a LaAlO3 single crystal. The transition from rhombohedral to cubic at 14.8 GPa is confirmed by the loss of the superstructure reflections, whose intensity shows a…

The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…

Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…

By electron and X-ray diffraction we establish that the CrB$_4$ compound discovered over 40 years ago crystallizes in the $oP10$ (\emph{Pnnm}) structure, in disagreement with previous experiments but in agreement with a recent…

We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…

The structure of dielectric perovskite BaZrO$_3$, long known to be cubic at room temperature without any structural phase transition with variation of temperature, has been recently disputed to have different ground state structures with…

Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The…

In this study, we analyzed the pressure-volume ($P-V$) relationship of elements using the equation of state at an ambient temperature within the multi-megabar pressure range of 200-300 GPa. We investigated the compressibility of elements…

We studied the effects of high-pressure on the crystalline structure of bulk and nanocrystalline scheelite-type PbMoO4. We found that in both cases the compressibility of the materials is highly non-isotropic, being the c-axis the most…

A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…

The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…

Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value.…