Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations

Structural, dynamical, thermodynamic properties of CdYF3 perovskite

“…Determined the combined electronic structure and total density of states (TDOS) are used to characterize the electrical properties of the CdYF3 fluoroperovskite compound. In this part, the electronic structure is calculated using different approximations which reveals these potentials underestimating the well-known band-gap values [24][25][26][27]. All computed values are given in table 1 and electronic structures with highly symmetrized points of band structures are revealed in Figure 3 (a-e).…”

“…Fluoro-Perovskites of various compositions and geometries have gotten a lot of interest because of their fascinating applications in a variety of industrial and engineering fields [1][2][3][4][5][6][7][8] such as piezo-electricity [9,10], ferromagnetism [11,12], photoluminescence [13,14], colossal magneto-resistivity [15], and high-temperature superconductivity [16,17], photovoltaic [18,19], photo electrode [20,21] photo catalytic [22,23], and solid electrolyte [24,25]. These materials are cheap in renewables and offer high energy conversion efficiencies nearing 25% when related to the twenty-eight traditional solar cell devices.…”

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

“…It is interesting to note that the bands crossing near the Γ-point display both electron-and holelike features for XC (X = Nb, Ta, Ti). Highly dispersive bands imply low charge carrier effective mass [96][97][98] and high charge mobility. Overall, for all three compounds under investigation, the curves along R-M, directions are less dispersive, which indicates relatively high effective mass of charge carriers and consequently low mobility in these directions.…”

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

“…The exchange correlation energy/potential functionals that are commonly used include the local spin density approximation (LSDA), the LSDA + USIC, the spin-Perdew–Burke–Ernzerhof generalized gradient approximation (PBE–GGA), the PBE–GGA + USIC, the PBESol, and the PBESol + U. − The ternary arsenide zintl phases have strong electrical properties, mainly contributed by the As-p states calculated from the electronic structure combined with Boltzmann theory for transport phenomena using the pseudo-potential plane-wave method with GGA–PBEsol, which accurately predicted the equilibrium lattice and positional parameters. , Research on laves-phase PrFe 2 and PrRu 2 compounds exhibits superconductivity with critical temperatures of 550 and 580 K, respectively, calculated by using the GGA–PBESol + U approximation to address the f states of Pr atoms and the d states of Fe and Ru atoms . The lead halide double perovskites have demonstrated potential as a material for thermal conductivity at both high and low temperatures.…”