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    µÚÒ»¸öͼÊÇLiFePO4ºÍLi£¨1-3/32£©Cr£¨1/32£©FePO4µÄ×Ü̬ÃܶÈͼ£»µÚ¶þ¸öÊÇCr£¬Fe£¬OÔ­×ӵľÖÓò̬ÃܶÈͼ¡£

    Õë¶ÔµÚÒ»¸öͼÎÄÕÂÌáµ½£¨·­Ò룩£º¡°·ÑÃ×Äܼ¶¸½½üµÄÕ­´øÊÇFe3d´ø£¬×ó±ß£¨-1¡ª¡ª-0.11ev£©ÊǷǼüt2g̬£¬Óұߣ¨0.28-1.5ev£©ÊÇ·´¼üeg̬¡£ÕâÊǵäÐ͵ÄFe2+̬Ãܶȷֲ¼¡£ÓëLiFePO4Ïà±È£¬Li£¨1-3/32£©Cr£¨1/32£©FePO4µÄ·ÑÃ×Äܼ¶Î»ÓÚ¼Û´øµÄÏÂÂä±ß£¬and thus holes are left at the valence band top.¡±

    ¡°ÎªÁ˸üºÃµÄ±È½Ï·ÑÃ×Äܼ¶´¦µÄ̬ÃܶȲî±ð£¬×öÁ˲ôÔÓCrÔ­×Ó£¬ÀëCr×î½üµÄÈý¸ö·Ç¼ò²¢OÔ­×Ó£¬ÀëCr×î½üµÄFeÔ­×ÓÔÚ£¨-1¡ª1ev)´¦µÄ¾ÖÓò̬ÃܶÈͼ¡£·¢ÏÖ¶ÔÓÚLi£¨1-3/32£©Cr£¨1/32£©FePO4£¬·ÑÃ×Äܼ¶´¦µÄµç×Ó̬Ö÷ÒªÀ´×ÔCr3d £¬but contain hybridization with neighboring O-2p and Fe-3d bands of the O and Fe atoms near the dopant¡°

    ÎÄÕÂÖ¸³ö£¬Li£¨1-3/32£©Cr£¨1/32£©FePO4±ÈÆð´¿LiFePO4¿ÉÄܵ絼ÂÊÓÐËùÌá¸ß£¬²¢Ìá³öÁËÁ½ÖÖ¿ÉÄܵĵ¼µç»úÖÆ£ºµÚÒ»ÖÖ£º.The first probable mechanismis simple p-type conduction by the hole sgenerated at the top of the bulkvalence Fe-O bands by the activation of the electrons to the empty impurity Cr states.

    µÚ¶þÖÖ£ºThe second probable mechanism is that the complex containing the doped Cr ion, the vacancies on Li sites, and their neighboring Fe and O ions form a conducting cluster. One can notice in Fig.4 that the localized impurity Cr state crossing the Fermi level hasan appreciable hybridization with its neighboring Fe and O atoms. Counting all such atoms, they cover a region over about 21 lattice sites in LiFePO4, including one Cr site, two vacancies,14 O sites, and four Fe sites. Electronic hopping conduction is feasible within the cluster. This suggests that,
for the super valent metal-doped material, a hopping transport of electrons is also feasible if these doping generated conducting clusters are made dense enough to be percolatively connected through tunneling.

    ÎÒµÄÎÊÌâÊÇ£ºµÚÒ»ÖÖµ¼µç»úÖÆÖУ¬ÎªºÎ˵¡± bulkvalence Fe-O bands ¡°µÄ¶¥¶ËÖвúÉúÁË¿ÕѨ£¿·ÑÃ×Äܼ¶×ó²à²»ÊǷǼüµÄFe-t2g̬ô£¿¼ÈÈ»·Ç¼ü£¬ÓÖºÎÀ´ Fe-O bands £¿
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qinjy@sdu.edu.cnqinjy@sdu.edu.cnqinjy@sdu.edu.cnqinjy@sdu.edu.cn

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