The Ca element in fluorapatite(Ca10F2(PO4)6)is often replaced by rare earth elements(REEs),such as lanthanum(La)and yttrium(Y),which makes the phosphate ore to be an important potential rare earth resource.In this work,the electronic structures of fluorapatite crystals containing REE impurities(La、Ce、Nd and Y)were studied by density functional theory(DFT).The calculated results showed that the presence of REE impurities increased the lattice parameter of fluorapatite.The impurities caused the Fermi level to shift towards the high energy direction,making the fluorapatite accept electrons more easily.The impurities except Y led to the occurrence of an impurities state in the valence band.The impurity energy level existed in Fermi level in form of La5d、Ce4f、Nd4f andY4d.The Mulliken population values of REE—F and REE—O bonds were larger than that of Ca—F and Ca—O bonds,and Y—F and Y—O bond had the largest population value,respectively.Analysis of the frontier molecular orbital showed that the REE impurities contributed greatly to the lowest unoccupied molecular orbital(LUMO).The interaction between oleic acid and REE-bearing fluorapatite were discussed.The results suggested that the incorporation of REE impurities would enhanced the reactivity of fluorapatite with oleic acid.