摘要
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 heavv fermion behaviour. The total energy of ferromagnetic phase is slightly lower than that of paramagnetic phase within the LDA ap- proach. 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.
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 heavv fermion behaviour. The total energy of ferromagnetic phase is slightly lower than that of paramagnetic phase within the LDA ap- proach. 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.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 10374791, 90103038 and 10404010, the Special Funds for Major State Basic Research Project of China under Grant No G1999064509, the Knowledge Innovation Project of Chinese Academy of Sciences （KJCX2-SW-W11）, and the Talent Fund of Jiangxi Normal University under Grant No 1187.
