First-principles study of the structural, electronic, magnetic properties of orthorhombic PrCuO3 perovskites.

• Structural, electronic, magnetic properties of orthorhombic PrCuO 3 perovskites scrutinised by DFT. • Computed structural parameters are in good accord with corresponding experimental data. • Energetically-favoured anti-ferromagnetic ordering of bulk PrCuO 3 is promoted. • Semi-conducting nature of bulk orthorhombic PrCuO 3 perovskites established. • Computed band gap of most stable AF state is 1.39 eV, indicating potential high degree of suitability for solar-energy applications. We performed Density-Functional Theory calculations on the recently-synthesised perovskite PrCuO 3 structure. PBE + U and hybrid-DFT (HSE06) calculations reveal that the PrCuO 3 -structure energy bands cannot cross the Fermi level in the Total Density of States – indicating semi-conducting behaviour. The bond geometries and bond angles agree well with their experimental counterparts. We have explored magnetic-momentum states in the pattern of the Pr and Cu magnetic moments along the [1 1 1] direction – elucidating that screening of different magnetic ordering shows that antiferromagnetic (AFM) order is more energetically favoured. Optical-absorption spectra computed HSE06 indicate PrCuO 3 ′s potential solar-energy and technological interest. [ABSTRACT FROM AUTHOR]