Ab initio Electronic Structure Study for Heavy Fermion Spinel LiV2O4

We preformed a self-consistent full-potential LMTO LDA calculation for heavy fermion compoundsLiV2O4. The present results show that the conduction bands in this compound are formed from V 3dstateswith abandwidthof 2.5 eV. Thesymmetric charactersof conduction bandsareof t2gin principle. The energy gap between conduction bands and fully occupied O2p bands is 1.9 eV. The band dispersions near Fermi energy display complicated structures. Furthermore, theN(EF) andγare 11.1states/eVf.u. and 26.7 mJ/molK2determined numerically by LDA calculation, respectively. It is insufficient to clarify the origin of local moment in LiV2O4from plain LDA calculations. In addition to the above LDA calculation, we also find a LSDAsolution of LiV2O4that is lower in total energy than that of LDA calculation. Similarly, LSDA+GGA calculation yields almost the same results as that in LSDA. It is concluded that the mechanism responsible for heavy fermion properties in LiV2O4might be some what different from the plain Kondo mechanism in conventional 4f and 5f heavy fermion compounds and perhaps the quantum transition plays an adequate role to heavy fermion behavior in LiV2O4.