Wannier Orbital Overlap Population (WOOP), Wannier Orbital Position Population (WOPP) and the Origin of Anomalous Dynamical Charges

Joydeep Bhattacharjee, Umesh V Waghmare

Most d^0 transition metal (TM) oxides exhibit anomalously large Born dynamical charges associated with off-centering or motion of atoms along the TM-O chains. To understand their c…