Advanced computational insights of novel stable PrPt₄Ge₁₂ skutterudite for multifunctional optoelectronic, thermoelectric, spintronic and lithium-ion battery storage applications
The structural, electronic, optoelectronic, thermoelectric, thermodynamic, mechanical, magnetic and energy storage characteristic were investigated using first principles studies. The simulations were conducted using the WIEN2k software within the GGA-PBEsol framework. The equilibrium lattice constant of a = 8.60 Å, wh...