相关论文: Crystal structure of dense pseudo-cubic boron allo…

Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…

Two novel room-temperature phase transitions are observed, via synchrotron x-ray diffraction and Raman spectroscopy, in the Pb(Zr0.52Ti0.48)O3 alloy under hydrostatic pressures up to 16 GPa. A monoclinic (M)-to-rhombohedral (R1) phase…

The crystalline structures of superionic high temperature copper selenides Cu$_{2-x}$Se ($0 \le x \le 0.25$) produced by Mechanical Alloying were investigated using X-ray diffraction (XRD) technique. The measured XRD patterns showed the…

A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…

New Zn1.5Co1.5B7O13Br boracite crystals were grown by chemical transport reactions in quartz ampoules, at a temperature of 1173 K. The crystal structure was characterized by X-ray diffraction. The crystals present an orthorhombic structure…

Highly crystalline TiO2 nanostructures were prepared through a facile inorganic acid-assisted hydrothermal treatment of hexagonal-structured assemblies of nanocrystalline titiania templated by cetyltrimethylammonium bromide (Hex-ncTiO2/CTAB…

Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…

Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\alpha}-B6O) that can be described as an oxygen-intercalated structure of {\alpha}-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two…

A hexagonal oxynitride (Li0.88_0.12)Nb3.0(O0.13N0.87)4 was synthesized through ammonia nitridation of LiNb3O8. The structural analysis revealed that this oxynitride consists of alternate stacking of octahedral and prismatic layers with…

In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…

We present a rational approach to the design of half-metallic heterostructures which allows the design of an infinite number of half-metallic heterostructures. The wide range of materials that can be made half-metallic using our approach…

We present thermodynamic, structural and transport measurements on Ba(Fe0.973Cr0.027)2As2 single crystals. All measurements reveal sharp anomalies at ~ 112 K. Single crystal x-ray diffraction identifies the structural transition as a first…

We report the discovery of an intriguing pressure-driven phase transformation in the layered Kitaev-material $\alpha$-RuCl$_3$. By analyzing both the Bragg scattering as well as the diffuse scattering of high-quality single crystals, we…

A neutron powder diffraction study has been carried out on Pb(Zr0.52Ti0.48)O3 in order to resolve an ongoing controversy about the nature of the low-temperature structure of this strongly-piezoelectric and technologically-important…

SrRh2As2 exhibits structural phase transitions reminiscent to those of BaFe2As2, but crystallizes with three polymorphs derived from the tetragonal ThCr2Si2-type structure. The structure of \alpha-SrRh2As2 is monoclinic with a = 421.2(1)…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

We report a structural phase transition found at Ts = 200 K in a pyrochlore oxide Cd2Re2O7 which shows superconductivity at Tc = 1.0 K. X-ray diffractionexperiments indicate that the phase transition is of the second order, from a…

The solid solution $0.5Ba(Ti_{0.8}Zr_{0.2})O_3$-$0.5(Ba_{0.7}Ca_{0.3})TiO_3$ (BCZT) has become a promising member of the lead-free piezoelectric materials because of its exceptionally high piezoelectric properties. In this study, we focus…

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…

Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichiometry and expected metallic properties, in contrast to other…