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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Electronic structure of antiferromagnetic PbCrO_3 (001) surfaces
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Electronic structure of antiferromagnetic PbCrO_3 (001) surfaces

机译：反铁磁PbCrO_3（001）表面的电子结构

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摘要

Surfaces of cubic perovksite PbCrO_3 in (001) plane are investigated through density functional theory. The plane wave pseudopotential method is applied with generalized gradient approximation scheme. Hubbard U correction (GGA+U) is included in all calculations in order to simulate on-site Coulomb interactions between Cr-d states. Two types of terminations, namely, PbO- and CrO_2-terminations are considered in construction of the surfaces. Surfaces of both terminations show convergence at 9-layer slab geometry. The density of states calculations on the converged slab geometry yield a metallic behavior for both PbO- and CrO_2 -terminations. Both metal atoms, Pb and Cr, in the uppermost layer of the respective terminations, have inward atomic relaxations much larger in magnitude than the oxygen atoms of the respective layer. However, Cr atoms which are labeled as up and down according to their spin orientation show different relaxations. The interlayer distance between the uppermost layer and the first one next to it decreases in both PbO- and CrO_2-terminated surface geometries. The calculations of the relative movement of the oxygen atom with respect to the Pb or Cr atom in each terminations give a positive rumpling in the uppermost layer.
机译：利用密度泛函理论研究了（001）平面中立方过卵石PbCrO_3的表面。平面波伪势方法与广义梯度近似方案一起应用。所有模拟中均包含Hubbard U校正（GGA + U），以模拟Cr-d状态之间的现场库仑相互作用。在表面的构造中考虑了两种类型的端接，即PbO-和CrO_2端接。两个端子的表面在9层平板几何形状处均会聚。在收敛的平板几何形状上的状态密度计算产生了PbO-和CrO_2-末端的金属行为。在相应末端的最上层中的两个金属原子Pb和Cr具有比相应层中的氧原子大得多的向内原子弛豫。但是，根据自旋方向标记为向上和向下的Cr原子显示出不同的弛豫。在PbO-和CrO_2封端的表面几何形状中，最上层与其相邻的第一层之间的层间距离均减小。在每个末端中氧原子相对于Pb或Cr原子的相对运动的计算在最上层产生正起皱。

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