Mn4+-doped La(CaZr)0.5O3 phosphors for plant grow LEDs: Ab initio site occupy and photoluminescence properties

•La(CaZr)0.5O3: Mn4+ phosphors were prepared successfully by traditional solid-state reaction method.•We discuss the possible site of Mn4+ ions by formation energy, bond length, density of state, valence charge density, and Bader charge based on density functional theory.•The PL spectra of La(CaZr)0.5O3: Mn4+ phosphors could match with the absorption spectra of PFR and PR.