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首页> 外文期刊>Thin Solid Films >Magnetocrystalline anisotropy of zinc-blende CrTe (001) surface: A first-principles study
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Magnetocrystalline anisotropy of zinc-blende CrTe (001) surface: A first-principles study

机译：共混锌CrTe（001）表面的磁晶各向异性：第一性原理研究

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By using the highly precise all-election full potential linearized augmented plane-wave method based on density functional theory within the generalized gradient approximation, we investigated magnetocrystalline anisotropy and magnetism of zinc-blende CrTe (001) surface. We observed that both of the Cr- and Te-terminated zinc-blende CrTe (001) surfaces maintain the half-metallicity by analyzing the density of states. The magnitudes of the calculated magnetic moments for the Cr(S) and Cr(S-1) atoms are calculated to be 3.92 and 3.16 μ_b for the Cr- and Te-terminated surfaces, respectively. The Te atoms show significantly induced negative spin polarizations of 0.13-0.30 (%. The spin orientations at the Te-terminated (Cr-terminated) surfaces were found to be in-plane (out-of-plane) regardless of its thickness. Since a Te-terminated surface is known as to be more stable than a Cr-terminated one, our result is consistent with an experiment which observed in-plane magnetic anisotropy at a CrTe (001) surface.
机译：通过在广义梯度逼近内使用基于密度泛函理论的高精度全选举全电位线性化增强平面波方法，我们研究了共晶CrTe（001）表面的磁晶各向异性和磁性。我们观察到，通过分析态密度，Cr和Te端基的共混ZnTe CrTe（001）表面均保持半金属性。计算出的Cr（S）和Cr（S-1）原子的磁矩的大小对于以Cr为终止端和以Te为终止端的表面分别为3.92和3.16μb。 Te原子显示出0.13-0.30（％）的显着负自旋极化。无论其厚度如何，Te端（Cr端接）表面的自旋取向都在平面内（平面外）。 Te端接的表面比Cr端接的表面更稳定，我们的结果与观察到CrTe（001）表面的面内磁各向异性的实验一致。

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