Ruddlesden-Popper层状钙钛矿Bi8Ba4Mn8O28的电子结构与磁性的第一性原理

    First-principles of Electronic Structure and Magnetism of Ruddlesden-Popper Layered Perovskite Bi8Ba4Mn8O28

    • 摘要: 采用基于密度泛函理论的投影平面波方法, 对Ruddlesden-Popper(RP)层状钙钛矿结构Bi8Ba4Mn8O28的电子结构和磁学性质进行了自旋极化计算。由于A位Ba的替位掺杂, 造成MnO6八面体发生显著旋转、倾斜等畸变, 会对电子结构与磁性产生较大影响, 对此进行了充分的讨论。考虑在位库伦作用修正的广义梯度近似(GGA+U)的计算表明, Bi8Ba4Mn8O28基态为铁磁半金属, 其半金属能隙3.07 eV, 晶胞总磁矩为31μB。Bi8Ba4Mn8O28的晶胞磁矩主要来自Mn原子磁矩的贡献, 而Bi、Ba与O原子磁矩相对较小; 而半金属性则主要源于Mn 3d自旋向上与自旋向下电子间存在较大的交换劈裂所致。使晶胞承受均匀变形, 当其晶格常数在-10%~14%较大范围变化时, 半金属性均可得到保持, 且其晶胞总磁矩可始终稳定于31μB

       

      Abstract: The electronic structure and magnetic properties of the Ruddlesden-Popper (RP) layered perovskite Bi8Ba4Mn8O28 were investigated by using the projector augmented wave (PAW) pseudopotentials method based on the density functional theory. Due to the substitution of Ba in the A site, the rotation and tilt of the MnO6 octahedra could be approved, and their impact on the electronic structure and magnetic properties were also discussed. The generalized gradient approximation calculation with the correction of the onsite Coulomb interaction (GGA+U) showed that the ground state of Bi8Ba4Mn8O28 is a ferromagnetic half-metal with a half-metallic gap of 3.07 eV and a total magnetic moment of 31μB. The magnetic moment of Bi8Ba4Mn8O28 is mainly contributed by the magnetic moment of Mn atoms, while the magnetic moments of Bi, Ba, and O atoms are relatively small. The half-metallicity is mainly due to the large exchange splitting between the spin-up and spin-down electrons of Mn 3d states. When the lattice constants vary in a wide range of -10% to 14%, the half-metallicity can be maintained and the total magnetic moment of the unit cell is always kept at 31μB.

       

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