BaCoO monoclinic structure and chemical bonding analysis: hybrid DFT calculations.

Cobalt based perovskites have great potential for numerous applications. Contrary to a generally assumed hexagonal space group (SG P6/mmc) model as the ground state of BaCoO (BCO), our hybrid DFT calculations with B1WC density functional and the symmetry group-subgroup derived crystal structure model support the ground state of BCO to be indeed monoclinic, in agreement with recent experimental predictions [Chin et al., Phys.