... investigation of the structural, electronic, optical, mechanical properties of the CuMg2GaS4 compound using density functional theory (DFT) calculations. Unlike its counterpart CuMg2InS4, which exhibits a tetragonal WS structure, CuMg2GaS4 is found to be an energetically stable in the monoclinic phase...

... perovskite oxides were designed within the framework of density functional theory (DFT) via the CASTEP code under varying stress conditions (0–100 GPa), aiming to explore the key properties for diverse applications. The phase stability was confirmed by XRD analysis. From 0 to 40 GPa, there is an increase...

... Source(s): Hsin-Yi Liu's own work First principles Electronic properties DFT Density functional theory The atom- and orbital-PDOSs provide valuable insights into the electronic properties of Li₇P₃S₁₁, as depicted in Figure 6(a)–(d) . The zero density...