Comprehensive first-principles calculations on physical properties of ScV2Ga4 and ZrV2Ga4 in comparison with superconducting HfV2Ga4

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

“…The increased, h(0) under pressure can make KCaCl 3 , more appropriate for application in QLED, OLED, solar cells, and waveguides. 69,70 The trend of h is similar to the real part of dielectric function 3 1 (Fig. (8b) and (c)).…”

Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi

“…The chemical stability or crystal stability of solid materials can be ensured via formation enthalpy. 31,32 In order to inspect the phase stability of the studied THH ScPtBi, we have evaluated the formation energy for ScPtBi. The formation energy (DE f ) is dened as the subtraction of the total energies of pure obligate atoms in their stable crystal structures from the total energy of the solid material system.…”

Pressure-dependent physical properties of cubic SrBO3 (B = Cr, Fe) perovskites investigated by density functional theory*

“…The maximum value of n (∼ 5 and 4.2 for SrCrO 3 and SrFeO 3 , respectively, at 0 GPa) is obtained at zero photon energy, which suggests that the studied materials have potential applications in devices such as QLEDs, OLEDs, solar cells, and waveguides. [68,71] We also observed a clear pressure effect, as the refractive index decreases to 3.6 and 3.8 for SrCrO 3 and SrFeO 3, respectively, at 20 GPa. Figure 5(c) shows the absorption spectra (α) of SrBO 3 .…”

“…This parameter is also significant for measuring the plasticity and lubricating quality of a solid. [65][66][67] Our studied systems reveal a higher value of µ m under all pressure conditions than those of other materials, [55,68] indicating excellent lubricating properties and a lower friction value, which may have potential applications in today's industry.…”