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We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

The electrical properties of a carbon nanotube depend strongly on its lattice structure as defined by chiral and translational vectors. A toroidal shape for a nanotube allows various twisted structures to exist along the direction of the…

Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…

Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…

Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was also evaluated at a similar temperature range using the…

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the…

Samples of series Bi1.6Pb0.4Sr2Ca2Cu3-xZnxO10 with x = 0.0, 0.015, 0.03, 0.06, 0.09 and 0.12 are synthesized by solid-state reaction route. All the samples crystallize in tetragonal structure with majority (> 90%) of Bi-2223…

Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…

The long theorized two-dimensional allotrope of SiC has remained elusive amid the exploration of graphenelike honeycomb structured monolayers. It is anticipated to possess a large direct band gap (2.5 eV), ambient stability, and chemical…

This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…

We synthesized the five batches of the samples of the novel P3 type superconductor, Na$_{x}$(H$_{3}$O)$_{y'}$CoO$_{2}\cdot y''$H$_{2}$O, by the soft chemical process starting from $\alpha$-NaCoO$_{2}$. The chemical and structural properties…

We have determined the structural properties of the superconducting compound MgB2 as a function of temperature from 11 K to 297 K and as a function of hydrostatic pressure up to 0.62 GPa using neutron powder diffraction. This compound, when…

The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…

Thermal conductivity of superconducting MgB2 was studied in both the superconducting and the normal state region. The latter is almost equally determined by the electronic - and the lattice contribution to the total thermal conductivity. In…

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…

Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal…

In the last decade atomically thin 2D materials have emerged as a perfect platform for studying and tuning light-matter interaction and electronic properties in nanostructures. The optoelectronic properties in layered materials such as…

Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…