Half-Heusler (hH) alloys are an intriguing class of materials with significant potential for applications in spintronics, thermoelectrics, optoelectronics, and magnetoelectronics due to their unique adjustable properties. In this work, we have investigated the structural, thermodynamic, mechanical, electronic properties RuVZ (Z: As, Bi, Sb) half-Heusler using density functional theory (DFT) as ...

The gas-phase elimination kinetic of 4-bromobutyric acid to give butyrolactone, and hydrogen bromide was studied using Density Functional Theory (DFT) and Mǿller-Plesset Perturbation Theory of Second Order (MP2) to investigate the more reasonable reaction mechanism. Good agreement of calculated activation parameters with the experimental values was obtained when using PBEPBE/6-31++G(d,p) level ...

We consider the pairing Hamiltonian and systematically construct its density functional in the strong-coupling limit and in the limit of large particle number. In the former limit, the functional is an expansion into central moments of occupation numbers. In the latter limit, the functional is known from BCS theory. Both functionals are nonlocal in structure, and the nonlocalities are in the fo...

This study reports for the first time theoretical prediction of structural, electronic, elastic and optical properties cubic BaLiCl3, BaLiBr3, BaLiI3 perovskites. The corresponding well-known BaLiF3 are also theoretically investigated. Density Functional Theory (DFT) using Generalized Gradient Approximation (GGA) was implemented within Quantum Espresso package to investigate results revealed th...

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework DFT+$U$ DFT+$U$+$V$. The code does not require use computationally expensive supercells traditional linear-response approach; instead, unit cells are used with monochromatic perturbations that significantly reduce computational co...

the structure of fluids confined by planar walls is studied using density functional theory. the density functional used is a generalized form of the hypernetted chain (hnc) functional which contains a term third order in the density. this term is chosen to ensure that the modified density functional gives the correct bulk pressure. the proposed density functional applied to a lennard-jones flu...