Effective Coulomb interaction in LaMnO3

• DOI: 10.1016/j.physb.2010.05.072
• Publication Date: 2010-06-02T05:51:38Z
• Authors: Tao Geng; Zengzhi Han; Songlin Zhuang
• Keywords: 0103 physical sciences; 01 natural sciences

Abstract Electronic structures of perovskite oxides LaMnO 3 were studied using the density functional methods. Our calculations indicated that although the effects of Jahn–Teller distortion play a main role in getting the correct ground state, a reasonable strong electron correlation correction is necessary for obtaining the exact band structure and 3.5 eV is a good choice for the on-site Coulomb parameter U .