Spin pairing versus spin chains at Si(553)-Au surfaces
Spin pairing versus spin chains at Si(553)-Au surfaces
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DOI：
10.1103/physrevb.98.121402
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发表时间：
2018-09-04
影响因子：
3.7
通讯作者：
Schmidt, W. G.
中科院分区：
文献类型：
--
作者：
Braun, C.;Gerstmann, U.;Schmidt, W. G.
密度泛函理论用于探测Si(553)-Au 表面的自旋结构。反磁性 sp(2) + p 再杂化结构，其中悬键要么充满两个自旋配对电子，要么为空，比普遍接受的自旋链模型更有利，并且与实验更一致。然而，Si(553)-Au 的浅势能表面以及空悬键的有序阵列表明该表面容易因掺杂而发生自旋极化。
Density-functional theory is used to probe the spin structure of the Si(553)-Au surface. A diamagnetic sp(2) + p rehybridized structure, where the dangling bonds are either filled with two spin-paired electrons or are empty, is more favorable and in better agreement with experiment than the generally accepted spin-chain model. The shallow potential energy surface of Si(553)-Au, together with the ordered array of empty dangling bonds, suggests this surface as susceptible for spin polarization by doping, however.