In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl₃and InBeCl₃are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software.

TDOS and PDOS of ternary TlLF₃ (L = Ca, Cd) fluoroperovskites.

In this research paper we examined Darcy-Forchheimer three-dimensional micro-polar nanofluid flow of carbon nanotubes (CNTs) based on water. The nanofluid flow is examined between parallel and horizontal plates in a rotating system. The thermal radiation impact is taken to be varying in the absorption/generation for the purpose, to see the concentration as well as the temperature modifications between the nanofluid and the surfaces. The micro-polar nanofluid in permeable media is designated by assuming the Darcy-Forchheimer model where drenching permeable space obeys the Darcy-Forchheimer expression. For Skin friction coefficient it is perceived to be larger for weak concentration and smaller for strong concentration. The impacts of the porosity, rotation and inertia coefficient analysis have been mainly focused in present investigation. Plots have been presented in order to study how the velocities and temperature profile get affected by various flow parameters. The leading equations are converted to a system of nonlinear differential equations and then homotopic method is employed for solution. The other physical features of flow such as Skin friction, heat flux and mass flux have been studied. The impacts of the porosity, rotation and inertia coefficient have been mainly focused in this research.

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite $AB{F}_3$ (A = Tl, B = Nb, V) compounds studied by density functional theory (DFT) by means of the Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach. The ground state characteristics of these compounds, i.e., the lattice parameters $a_0$, bulk modulus (B), and its pressure derivative $\left(B\prime \right)$ are investigated. The structural properties depict that the selected compounds retain a cubic crystalline structure and have stable ground state energy. Electronic-band structures and DOS (density of states) in spin-polarized cases are studied which reports the semiconducting nature of both materials. The TDOS (total density of states) and PDOS (partial density of states) studies in both spin configurations show that the maximum contributions of states to the different bands is due to the B-site (p-states) atoms as well as F (p-states) atoms. Elastic properties including anisotropy factor (A), elastic constants, i.e., C₁₁, C₁₂, and C₄₄, Poisson’s ratio (υ), shear modulus and (G), Young’s modulus (E) are computed. In terms of elastic properties, the higher (bulk modulus) “B” and ratio of “B/G” yield that these materials exhibit a ductile character. Magnetic properties indicate that both the compounds are ferromagnetic. In addition, investigations of the optical spectra including the real (${\epsilon }_1\left(\omega \right)$) and imaginary (${\epsilon }_2\left(\omega \right)$) component of the dielectric function, refractive index $n\left(\omega \right)$, optical reflectivity $R\left(\omega \right)$, optical conductivity $\sigma \left(\omega \right)$, absorption coefficient $\alpha \left(\omega \right)$, energy loss function $L\left(\omega \right)$, and electron extinction coefficient $k\left(\omega \right)$ are carried out which shows the transparent nature of $TlV{F}_3$ and $TlNb{F}_3$. Based on the reported research work on these selected materials, their applications can be predicted in many modern electronic gadgets.

The impact of nonlinear thermal radiations rotating with the augmentation of heat transfer flow of time-dependent single-walled carbon nanotubes is investigated. Nanofluid flow is induced by a shrinking sheet within the rotating system. The impact of viscous dissipation is taken into account. Nanofluid flow is assumed to be electrically conducting. Similarity transformations are applied to transform PDEs (partial differential equations) into ODEs (ordinary differential equations). Transformed equations are solved by the homotopy analysis method (HAM). The radiative source term is involved in the energy equation. For entropy generation, the second law of thermodynamics is applied. The Bejan number represents the current investigation of non-dimensional entropy generation due to heat transfer and fluid friction. The results obtained indicate that the thickness of the boundary layer decreases for greater values of the rotation parameter. Moreover, the unsteadiness parameter decreases the temperature profile and increases the velocity field. Skin friction and the Nusselt number are also physically and numerically analyzed.