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Recently, group-V two-dimensional (2D) monolayer elements, notably the novel allotropes of antimonene and phosphorene have fascinated emergent attention. Motivated by this, first principles calculations have been employed to investigate electronic, vibrational and optical properties of blue phosphorene (BP). Unlike graphene and black phosphorene, blue phosphorene demonstrates a wide fundamental indirect band gap of 2.07 eV between M to K point. The phonon dispersion curve shows dynamical stability of the monolayer. We have also calculated optical properties of blue phosphorene. Our observations suggest that absorption process begins in visible (VIS) region, but peaks in ultraviolet (UV) region at the energy range of 7.39–9.33 eV. The maximum reflectivity arises up to 35% at 9.57 eV. The outcome concludes that blue phosphorene is a prominent material for optoelectronic applications.

Using first principles total energy calculation with the approach of density functional theory (DFT) and DFT + U calculations, the structural and electronic properties of erbium copper (ErCu) intermetallic compound were studied. In the present work, we used the local density approximation for the exchange and correlation potential for the spin polarized case. The structural optimization shows that ErCu is stable in the cubic structure. The obtained ground state properties viz; lattice constant ao (a.u), bulk modulus B (GPa) and magnetic moment (μB), which show good comparison with the available experimental data. We have also investigated the electronic properties such as electronic band structure, density of states, Fermi surfaces and charge density of states for spin-polarized case. In the band structure, majority spins energies contributions are higher than the minority spins energies contribution. The total density of states (TDOS) show that near the Fermi level, is mostly dominated by Er ‘f’ orbital electrons and below the Fermi level, are due to Cu ‘3d’ orbital electrons. The charge distributions of ErCu are ranging between +0.0003 e/A3 to +0.0693 e/A3 for majority channels and +0.0003 e/A3 to +0.0715 e/A3 for the minority spin channels.

Motivated by the fascinating behavior of monolayer MoX2 (X = S, Se, Te), we have reported the structural, phonon dispersions relations, electronic and optical properties for monolayer to quadlayer of MoX2 (X = S, Se, Te) by employing ab-initio calculations. The optimized lattice parameters, bond angle and bond length of layered MoX2 (X = S, Se, Te) increases in the order of MoS2

The First principle study of structural, elastic, electronic and thermal properties for B2–HgMg amalgam has been carried out using Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange correlation functionals. The presently ground state properties; lattice constant, bulk modulus, elastic constants, ductility and enthalpy show good agreement with available experimental results. The ductility of B2–HgMg is proven from Pugh's relation; the obtained B/GH values are 4.17 and 3.61 for LDA and GGA, respectively. The dynamical stability of B2–HgMg at 0 K and 900 K is confirmed from the positive frequency in the phonon spectra. The electronic band structure and density of states reveal the metallic nature of B2–HgMg and major contribution of Hg-d electrons for core configuration. The electron like Fermi surfaces and charge density along [111] and [100] planes illustrate strong bonding between Hg–Hg atoms compare to Hg–Mg atoms. The Grunesian parameter and Bulk modulus at 900 K decreases to less than half of its value at 0 K indicates compressible nature of B2– HgMg.