(CuCl)LaNb2O7 Chemistry Cu3(CO3)2(OH)2 DFT DOS ELF Green's function method Keywords: spin exchange LMP® technology Li diffusion Li-ion battery LiCuVO4 M-L-M exchange M-L...L-M exchange MPS3 Physical chemistry Research & information: general alkali-alkali interactions anisotropic response batteries bifunctional catalyst bonding boron sub-oxide cathode cathode-electrolyte interface charge density plots collective or localized electrons covalent vanadyl bond defect engineering density functional theory