Sawada K, Ishii F
Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan.
J Phys Condens Matter. 2009 Feb 11;21(6):064246. doi: 10.1088/0953-8984/21/6/064246. Epub 2009 Jan 20.
We have performed noncollinear first-principles density-functional calculations of carrier-doped perovskite manganites La(1-x)Sr(x)MnO(3) (0.0≤x≤1.0). In the calculated magnetic phase diagram (T = 0) within the collinear magnetic configurations, ferromagnetic and several antiferromagnetic configurations successively appeared as a ground state with increasing x. The calculated total energies of the ferromagnetic and A-type antiferromagnetic phases are almost degenerate around the phase boundary, x = 0.5. We found that the noncollinear magnetic configurations are stable in a wide range of carrier concentrations 0.3≤x≤0.6. We discuss the effect of lattice distortions on the stability of the noncollinear magnetic phase.
我们对载流子掺杂的钙钛矿锰氧化物La(1 - x)Sr(x)MnO(3)（0.0≤x≤1.0）进行了非共线第一性原理密度泛函计算。在共线磁构型下计算得到的磁相图（T = 0）中，随着x的增加，铁磁和几种反铁磁构型相继作为基态出现。在相边界x = 0.5附近，铁磁相和A型反铁磁相的计算总能量几乎简并。我们发现非共线磁构型在0.3≤x≤0.6的宽载流子浓度范围内是稳定的。我们讨论了晶格畸变对非共线磁相稳定性的影响。
