Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments -: art. no. 085404
Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments -: art. no. 085404
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DOI：
10.1103/physrevb.68.085404
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发表时间：
2003-08-15
影响因子：
3.7
通讯作者：
Greber, T
中科院分区：
文献类型：
--
作者：
Grad, GB;Blaha, P;Greber, T
用密度泛函理论研究了六方氮化硼在镍表面的（1x 1）对称层。全势线性增广平面波方法被用来获得总能量为不同的结构模型，自旋分辨能带结构，和局部态密度（LDOS）的表面以上。计算证实了被接受的结构模型的波纹层与氮放置在顶部网站。从硼的其余两种可能性来看，在fcc中空位点上具有硼的可能性在能量上稍微有利，但是与在hcp中空位点上具有硼的结构的能量差小于h-BN合成期间的热能。自旋分辨电子（自旋电子）能带结构表明h-BN是绝缘体。计算的π和σ带的能带结构与光电子能谱数据吻合得很好。从h-BN到Ni的极化诱导的电荷转移将Ni顶层中的磁矩降低到低于体值。在表面前面的LDOS指示与STM图像互补的扫描隧道显微镜（STM）图像中的不同原子位点。从Ni（111）和h-BN/Ni（111）的LDOS的距离依赖性可以导出异质原子台阶的表观高度。从它的自旋和能量依赖性，我们提出了强磁衬隧穿实验。
The (1x1) commensurate layer of hexagonal boron nitride on nickel is investigated by density functional theory calculations. The full-potential linear-augmented-plane-wave method is used to obtain total energies for different structural models, the spin-resolved band structure, and local density of states (LDOS) above the surface. The calculations confirm the accepted structure model of a corrugated layer with nitrogen placed at on-top sites. From the remaining two possibilities for boron the one with boron on fcc hollow sites is energetically slightly favored, but the energy difference to the structure with boron on the hcp hollow site is smaller than the thermal energy during h-BN synthesis. The spin-resolved electronic (spintronic) band structure indicates h-BN to be an insulator. The calculated band structure of the pi and sigma bands agrees well with photoemission data. The polarization-induced charge transfer from h-BN to Ni reduces the magnetic moment in the Ni top layer below the bulk value. The LDOS in front of the surface indicates distinct atomic sites in scanning tunneling microscopy (STM) images which are complemented with STM images. From the distance dependence of the LDOS for Ni(111) and h-BN/Ni(111) the apparent height of heteronuclear atomic steps may be derived. From its spin and energy dependence we propose tunneling experiments with strong magnetic contrast.