A density-functional theory investigation of the structural and spin properties of (PO2)4(WO3)8 model bronzes

► P4W8O32 mono-phosphate tungsten bronzes studied with PW-DFT. ► Equal stability of 3 different spin multiplicity states is found. ► Irreversible spin-induced structural transformations are observed. ► Probable relation to Peierls-like transformations.