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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study of CoO films on MnO (1 1 1): Stability and interfacial structure
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First-principles study of CoO films on MnO (1 1 1): Stability and interfacial structure

机译：MnO（1 1 1）上CoO膜的第一性原理研究：稳定性和界面结构

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摘要

Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (1 1 1). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (1 1 1) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material.
机译：基于广义梯度近似，已经进行了全电势线性化增强平面波（FP-LAPW）计算，以研究CoO / MnO的稳定性和界面结构（1 1 1）。计算并讨论了表面能，应变能和结合能。计算表明，CoO / MnO（1 1 1）是稳定的界面结构。还检查了界面的电子性质和原子自旋磁矩。结果表明，与散装材料中相应的磁矩相比，该界面表现出半金属性质，并且在金属原子的界面处原子磁矩明显减弱。

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