Effect of Co on the magnetism and phase stability of lithiated manganese oxides

[摘要] We present first-principles calculations of the relative energies of various phases of lithiated manganese oxides with and without Co. We use the ultrasoft pseudopotential method as implemented in the Vienna ab initio simulation package (VASP). The calculations employ the local spin density approximation (LSDA) as well as the generalized gradient approximation (GGA). We consider monoclinic and rhombohedral structures in paramagnetic, ferromagnetic and antiferromagnetic (AF3) spin configurations. Spinpolarization significantly lowers the total energy in all cases. The effect of Co on the stability of these phases is discussed.

[学科分类] 材料工程

[关键词] Lithiated manganese oxides;first-principles calculations;VASP;phase stability;Co alloying.