Structural, magnetic, mechanical, thermodynamic, and electronic properties of PuAlO3: A first-principles study

Based on the Coulomb hybrid density functional with spin–orbit coupling (SOC) effect and generalized gradient approximation (GGA) + U method, structural, magnetic, electronic properties of PuAlO3 (Pnma Imma) have been studied. The value magnetic moment (μs) GGA method is maximum, SOC minimum, centered. phonon curve two phases ferromagnetic (FM) almost identical to that antiferromagnetic (AFM) state. Pu atoms primarily contribute low-frequency branches. In contrast, lighter O are mainly responsible for high-frequency modes, Al predominantly distributed in middle part compound. For mechanical properties, volume modulus B V-R-H scheme agrees Birch–Murnaghan equation state fitting results. Moreover, bulk anisotropic, remaining parameters isotropic. According calculation, FM has a wider bandgap than AFM. diagram, it can be observed main contributors atoms. Bader charge calculation revealed transfers