Effects of the Jahn-Teller (JT) distortion and the strong electron-electron correlation on the electronic structure of perovskite oxides ${\mathrm{LaMnO}}_3$ are studied by using the linear muffin-tin orbital method. Results show that the Jahn-Teller distortion has evident influence on the electronic structure and its influence varies with different magnetic configurations. On the other hand, the effect of strong electron-electron correlation depends on crystal structures. For distorted ${\mathrm{LaMnO}}_3$ structure, the strong correlation affects the density of states and the band structure lightly, while for undistorted structure, its effect is much stronger. Our calculations indicate that the effect of Jahn-Teller distortion is more pronounced than that of strong electron-electron correlation in ${\mathrm{LaMnO}}_3$ but the latter is important for calculation of total energy. To get the correct ground state as experiments reported for ${\mathrm{LaMnO}}_3,$ it is necessary to take the Jahn-Teller distortion, the electron-electron correlation, and antiferromagnetic ordering into consideration simultaneously.

• Received 5 January 1999

DOI:https://doi.org/10.1103/PhysRevB.61.1223