Special stability of SrCoO2.5 and HSrCoO2.5

In this work, we demonstrate how the electron-counting model (ECM) can be used in understanding the phases, particularly in explaining the stability of the oxygen-vacancy channels (OVCs), and in examining the Co valance problem in SCO2.5 and HSCO2.5. Using density-functional theoretical (DFT) methods, we analyze the crystalline, electronic, and magnetic structures of BM- and H-SCO. We discovered stable phases with large bandgaps (> 1 eV) for both BM-SCO and H-SCO, with reasonable agreement with experiments. Our calculation also indicates limited charge transfer from H to O that may explain the special stability of the H-SCO phase and the reversibility of H incorporation observed in experiments. In contrary to the initial study, our calculation also suggests intrinsic antiferromagnetism (AFM) of H-SCO, showing how the measured ferromagnetism (FM) has possible roots in hole doping.