Elastic, electronic, optical and thermodynamic properties of Ba3Ca2Si2N6 semiconductor: First-principles predictions

First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

“…DFT methods have been a promising and important technique in predicting numerous physical properties of solid materials for many years and more recently [25][26][27][28][29]. Interestingly, numerous articles [30][31][32][33][34][35] based on first-principles calculations on perovskite and other related structural compounds have been reported in order to accurately comprehend material systems and grasp the links between structure and property. Therefore, these two stable crystalline quadruple perovskites are our point of interest to investigate interesting and unexplored physical characteristics, by applying DFT schemes.…”

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

“…At present, dissolved gas analysis (DGA) is proposed to be a feasible method for evaluating the operating condition of transformer [9]. The first principles are presented to investigate the adsorption reactions of gas sensor [10][11][12]. First principles are based on the fundamental theories of quantum mechanics, including density functional theory (DFT) calculations [13,14].…”

Ab initio investigation of spin–orbit coupling on structural, electronic, and optical properties for quaternary chalcogenide 2D-layered ACu2BS3 (A = K, Na; B = Bi, Sb) compounds

“…The real part, ε 1 ( ω ), is described by the amount of scattering light, whereas the imaginary part ε 2 ( ω ) gives the absorption capacity of the incident light produced from the electromagnetic radiation. 23,26,27 The real and imaginary parts are the crucial optical parameters for potential applications in PVC. The dielectric function, ε ( ω ), is the sum of the optical linear response of the real part, ε 1 ( ω ), and the imaginary part, ε 2 ( ω ), of the dielectric function, which is given as: 28–30 ε ( ω ) = ε 1 ( ω ) + i ε 2 ( ω )In eqn (3), the imaginary part, ε 2 ( ω ), is determined as the electronic transition takes place from the occupied states to an unoccupied energy state in the electronic band structure.…”

“…The real part, e 1 (o), is described by the amount of scattering light, whereas the imaginary part e 2 (o) gives the absorption capacity of the incident light produced from the electromagnetic radiation. 23,26,27 The real and imaginary parts are the crucial optical parameters for potential applications in PVC. The dielectric function, e(o), is the sum of the optical linear response of the real part, e 1 (o), and the imaginary part, e 2 (o), of the dielectric function, which is given as: [28][29][30]…”