Electronic structure of the layered manganite LaSr2Mn2O7
Electronic structure of the layered manganite LaSr2Mn2O7
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DOI：
10.1103/physrevb.60.10758
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发表时间：
1999-10-15
影响因子：
3.7
通讯作者：
de Groot, RA
中科院分区：
文献类型：
--
作者：
de Boer, PK;de Groot, RA
采用密度泛函理论，在广义梯度近似下，对LaSr_2Mn_2O_7的电子结构进行了从头计算.体电子结构显示在少数自旋通道中的间隙，而费米能位于少数导带的底部。在表面的LaSr 2 Mn 2 O 7，每分子式单位的磁矩和自旋极化在费米能相对于体值降低。[S0163-1829（99）08139-4]。
Ab initio electronic structure calculations, based on density-functional theory within the generalized gradient approximation, on LaSr2Mn2O7 are reported. The bulk electronic structure shows a gap in the minority-spin channel, while the Fermi energy lies at the bottom of the minority conduction band. At the surface of LaSr2Mn2O7, the magnetic moment per formula unit and the spin polarization at the Fermi energy are lowered with respect to the bulk values. [S0163-1829(99)08139-4].