相关论文: Exploration of tetrahedral structures in silicate …

Single-phased La0.6Sr0.4Co1-yFeyO3-d (y = 0.2, 0.5, 0.8) nanorods exhibiting the rhombohedral perovskite-type phase were synthesized by a pore-wetting technique. We studied their chemical composition, crystal and electronic structures,…

Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…

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…

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…

We apply our deformation theory of periodic bar-and-joint frameworks to tetrahedral crystal structures. The deformation space is investigated in detail for frameworks modelled on quartz, cristobalite and tridymite.

We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a…

Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…

Structural and energy stability results for a new class of decahedral structural motif termed decmon (Montejano's decahedra) are presented. After making proper truncations to the regular icosahedron, this structural motif presents exposed…

Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study…

Resistivity, magnetic susceptibility, neutron scattering and x-ray crystallography measurements were used to study the evolution of magnetic order and crystallographic structure in single-crystal samples of the Ba1-xSrxFe2As2 and…

Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…

In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…

Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…

Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…

We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…