Full-potential LMTO study on the electronic structure of heavy-fermion compound LiV2O4

摘要

The electronic structure of heavy fermion compound LiV2O4 has been calculated using a self-consistent full-potential LMTO method. The results show that the conduction bands in this com pound are formed from V 3 d states with a bandwidth of 2.5 eV. The symmetric characteristics of con duction bands are of t2g in principle. The energy gap between conduction bands and fully occupied oxygen 2 p bands is 1.9 eV. The band dispersions near Fermi energy display complicated structures.Furthermore, the N(EF) and γcal are 11.1 (states/eV/f. u. ) and 26.7 mJ/mol@ K2 determined numer ically by LDA calculation, respectively. It is insufficient to clarify the origin of local moment in LiV2O4 from plain LDA calculations. In addition to the above LDA calculation, we also found a LSDA solution of LiV2O4 that is lower in total energy than that of LDA calculation. Similarly, LSDA + GGA calculation yields almost the identical result as that in LSDA. We conclude that the mechanism responsible for heavy fermion properties in LiV2O4 might be somewhat different from the plain Kondo mechanism in conventional 4 f and 5 f heavy fermion compounds and perhaps the quantum transition might play an adequate role in heavy-fermion behaviors in LiV2O4.