Abstract： Using the self-consistent full-potential linearized augmented plane wave method, we carry out the electronic structure calculations of MgCNi3 in the local spin density approximation (LSDA) of the density-functional theory. The LSDA solution is metal. The magnetic moment on Ni ion is only 0.014μB. There is a peak in the density of state just below the Fermi energy (Ef), which can be strongly correlated with various instabilities. Afonter including the strong electron-electron correlation effects the Ni 3d state by the on-site Coulomb interaction correction, the density of state is greatly redistributed, and the peak just below Ef disappears. The magnetic moment on the Ni ion becomes 0.66μB. Both LSDA and LSDA+U have shown that the electronic state nearby the Fermi surface are dominated by the 3d orbital of Ni.
WAN Xian-Gang;WENG Hong-Ming;DONG Jin-Ming. Band Structure of the Non-Oxide Perovskite MgCNi3[J]. 中国物理快报, 2002, 19(10): 1522-1524.
WAN Xian-Gang, WENG Hong-Ming, DONG Jin-Ming. Band Structure of the Non-Oxide Perovskite MgCNi3. Chin. Phys. Lett., 2002, 19(10): 1522-1524.
2002, Vol. 19 
