论文标题
lamno3中掺杂的轨道顺序和铁磁性
Orbital order and ferromagnetism in LaMnO3 doped with Ga
论文作者
论文摘要
我们从第一原理研究了用镀膜代替Mn位置的lamno3的磁性，电子，轨道和结构性能。凝胶掺杂可降低Jahn-Teller效应，从而降低带隙。令人惊讶的是，由于Mn带宽的减少，该系统不会进入金属阶段。 GA掺杂倾向于减少大量抗铁磁lamno3的典型轨道顺序，从而削弱抗磁磁相。 GA掺杂有利于G型轨道顺序，并在X = 0.50处进行分层的铁磁性钙钛矿，这两种作用都有助于在LAMN1-XGAXO3中形成绝缘铁磁相。
We study from first principles the magnetic, electronic, orbital and structural properties of the LaMnO3 doped with gallium replacing the Mn-site. The gallium doping reduces the Jahn-Teller effect, and consequently the bandgap. Surprisingly, the system does not go towards a metallic phase because of the Mn-bandwidth reduction. The Ga-doping tends to reduce the orbital order typical of bulk antiferromagnetic LaMnO3 and consequently weakens the antiferromagnetic phase. The Ga-doping favors the G-type orbital order and layered-ordered ferromagnetic perovskite at x=0.50, both effects contribute to the formation of the insulating ferromagnetic phase in LaMn1-xGaxO3.
