Datasets on the elastic and mechanical properties of hydroxyapatite: A first principle investigation, experiments, and pedagogical perspective.

The purpose of this data article is to report the quantum mechanical analysis by generalized gradient approximation (GGA) exchange-correlation functional using density functional theory (DFT). The predictions were based on the elastic constants and mechanical properties of stoichiometric hydroxyapatite (HAp) crystal. The elastic stiffness constants in hexagonal symmetry were obtained by fitting the Hookes' law for the energy-strain and stress-stain relations.

Ternary Metal Chalcogenide Heterostructure (AgInS-TiO) Nanocomposites for Visible Light Photocatalytic Applications.

Hybrid nanoarchitectures of AgInS and TiO photocatalysts were prepared by using a modified sol-gel method. The experimental results reveal that these nanocomposites display enhanced visible light absorption and effective charge carrier separation compared to their pristine parent samples (AgInS or TiO). 0.

Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO Tetrahedral Chains.

Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites.

Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory.

We perform a numerical study of interacting one-dimensional Hubbard rings with a single impurity potential and pierced by a magnetic flux. Our calculations are carried out at the level of current lattice density functional theory (CLDFT) for the Hubbard model and compared to known results obtained in the thermodynamical limit from the Bethe ansatz. In particular, we investigate the effects of disorder and Coulomb interaction on the persistent current (PC) and the Drude weight.

Spin transport properties of triarylamine-based nanowires.

Triarylamine-derivatives can self-assemble upon light irradiation in one-dimensional nanowires with remarkable hole transport properties. We use a combination of density functional theory and Monte Carlo simulations to predict the nanowires spin-diffusion length. The orbital nature of the nanowires valence band, namely a singlet π-like band localised on N, suggests that hyperfine coupling may be weak and that spin-orbit interaction is the primary source of intrinsic spin relaxation.

First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires.

We investigate with state of the art density functional theory the structural, electronic, and transport properties of a class of recently synthesized nanostructures based on triarylamine derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic structure of the frontier molecular orbitals, and (iii) the ionization potential, hole extraction potential, and internal reorganization energy. This initial study does not evidence any direct correlation between the properties of the individual molecules and their tendency to self-assembly.