Ground State Property of LiV₂O₄

The spinel structure LiV₂O₄ is studied by local density approximation (LDA) as well as including strong correlation correction potential, i.e. the LDA+U scheme, which concerns the strongly correlated interaction. With LDA, the orbitals of V 3d and O 2p are well separated so that it presents purely metallic heavy fermion behaviour. The total energy of ferromagnetic phase is slightly lower than that of paramagnetic phase within the LDA approach. This implies that the ferromagnetic instability as a consequence of spin frustrated magnetism can be observed in experiments. The strong correlation interaction by using LDA+U enhances the exchange splitting. The heavy-fermion feature can be derived from the sharp peak around the Fermi level from the density of states.