School of Science, Nanjing Forestry University, Nanjing, Jiangsu 210037, People's Republic of China.
J Phys Condens Matter. 2012 Nov 14;24(45):456002. doi: 10.1088/0953-8984/24/45/456002. Epub 2012 Oct 17.
α-NaMnO(2) contains layers of high spin Mn(3+) (d(4)) ions parallel to the ab plane, and Mn(3+) layers alternate with Na(+) ions layers along the c direction. To explore the interesting two-dimensional spin correlations and one-dimensional magnetic excitations, we carefully studied the electronic and magnetic properties of α-NaMnO(2) via density functional theory calculations. By evaluating the intra-layer interactions J(1)-J(4) as well as the inter-layer exchanges J(5) and J(6) through performing mapping analysis, we found that α-NaMnO(2) displays typical two-dimensional spin correlations, which are dominated by the intra-chain interaction J(1) and the inter-chain interaction J(3) (J(3)/J(1) ≈ 0.21). Interestingly, both the strong spin exchange interactions J(1) and J(3) come from supersuperexchange (SSE), other than superexchange (SE). Also, due to the topology of the lattices, the magnetic excitation is dominated by the intra-chain interaction J(1), leading to the one-dimensional model.
α-NaMnO(2) 包含平行于 ab 平面的高自旋 Mn(3+) (d(4)) 离子层，Mn(3+) 层沿 c 方向与 Na(+) 离子层交替排列。为了探索有趣的二维自旋关联和一维磁激发，我们通过密度泛函理论计算仔细研究了 α-NaMnO(2) 的电子和磁性。通过执行映射分析来评估层内相互作用 J(1)-J(4) 以及层间交换 J(5) 和 J(6)，我们发现 α-NaMnO(2) 表现出典型的二维自旋关联，这主要由链内相互作用 J(1) 和链间相互作用 J(3) 主导（J(3)/J(1) ≈ 0.21）。有趣的是，强自旋交换相互作用 J(1) 和 J(3) 都来自超交换 (SSE)，而不是超交换 (SE)。此外，由于晶格的拓扑结构，磁激发主要由链内相互作用 J(1) 主导，导致一维模型。
