Related papers: Z-contrast imaging and ab initio study on "d" supe…

HD 135344B is an accreting (pre-) transition disk that displays the emission of warm CO extending tens of AU inside its 30 AU dust cavity. We used the dust radiative transfer code MCFOST and the thermochemical code ProDiMo to derive the…

X-ray nanodiffraction is applied to study the formation and correlation of domain boundaries in mesocrystalline superlattices of PbS nanocrystals with face-centered cubic structure. Each domain of the superlattice can be described with one…

The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…

Magnetism of 3d transition metals at high density has always received wide interest due to existence of magnetism at the core of the Earth. For ferromagnetic cobalt, although there is a theoretical prediction that its magnetic moment would…

The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…

Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…

We use numerical relativity simulations to describe the spacetime evolution during nonlinear structure formation in $\Lambda$CDM cosmology. Fully nonlinear initial conditions are set at an initial redshift $z\approx 300$, based directly on…

Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…

In previous reports a structural transition from a cubic phase of Yb$_3$Rh$_4$Sn$_{13}$ - type to the superlattice variant has been reported at $\sim160$ K for a series of skutterudite-related Ce$_3$M$_4$Sn$_{13}$ compounds, where M=Co, Ru…

We have combined the NEOWISE and Sloan Digital Sky Survey data to study the albedos of 24,353 asteroids with candidate taxonomic classifications derived using Sloan photometry. We find a wide range of moderate to high albedos for candidate…

We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…

The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…

In the nanometric scale, alloy nanomaterials behave as new materials since they are able to display structures and properties which are different from those of the pure metal nanostructures or bulk alloys. In this work, the compositional…

By means of single-crystal X-ray diffraction we have revealed the breaking of centrosymmetry when lowering the temperature under T$_s$ = 200 K concomitantly with the setting of a commensurate superstructure in the small A-site quadruple…

A dodecagonal quasicrystal showing 12-fold symmetry forms in Mn-rich quaternary alloys containing 5.5 or 7.5 at.% Cr, 5.0 at.% Ni and 17.5 at.% Si. After annealing at 700 C for 130 h, the quasicrystal precipitated in a matrix of \b{eta}-Mn…

We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…

Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate…

Nanoparticles of Cr3+-substituted Ni-Zn ferrites with a general formula Ni0.4Zn0.6-xCrxFe2O4 (x = 0.0 - 0.6) have been synthesized via a facile microwave combustion route. The crystalline phase has been characterized by XRD, TEM, FT-I and…