The　LiFePO4　cathode　material　possesses　a　low　diffusion　coefficient　and　exhibits　poor　electronic　conductivity,　respectively　due　to　its　uniaxial　ion　channel　and　inherent　semiconductor　properties.　To　address　these　limitations,　Co　and　Nb　doping　emerges　as　a　vital　solution　owing　to　their　similar　ionic　radii　and　stable　valence　states.　In　this　study,　density　functional　theory　(DFT)　is　employed　to　investigate　the　impact　of　Co　and　Nb　doping　on　the　electrochemical　and　mechanical　properties　of　LiFePO4.　The　results　reveal　that　the　dopants　lead　to　an　expansion　in　the　lattice　constant　of　LiFePO4.　Furthermore,　doping　brings　about　a　significant　reduction　in　the　volume　change　rate　(0.3%　for　Co　doping　and　1%　for　Nb　doping),　resulting　in　enhanced　transmission　of　lithium　ions.　Specifically,　Co　and　Nb　doping　elevate　the　lithium　removal　voltage　of　LiFePO4　from　3.44　to　3.96　V　and　3.8　V,　respectively.　Furthermore,　these　doping　processes　enhance　the　material’s　mechanical　properties.　It　is　worth　noting　that　the　doping　of　Co　and　Nb　reduces　the　migration　barrier　and　increases　the　diffusion　rate　of　lithium　ions.　It　is　observed　that　the　proximity　to　the　doped　ion　increases　the　energy　barrier,　whereas　moving　away　from　the　doped　ion　decreases　the　energy　barrier,　emphasizing　the　significant　influence　of　dopant　ions　on　the　local　energy　barrier.　Additionally,　after　doping,　the　operating　voltage　of　the　battery　experiences　a　significant　increase.　Overall,　the　selected　elements　in　this　study　demonstrate　promising　potential　to　enhance　the　performance　of　LiFePO4　cathode　materials,　offering　encouraging　prospects　for　future　advancements　in　battery　technology.　©　The　Author(s),　under　exclusive　licence　to　Springer-Verlag　GmbH　Germany,　part　of　Springer　Nature　2024.