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arXiv 0705.0335cond-mat.mtrl-sci
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半金属锰氧化物(001)面的铁畸变不稳定性

Ferrodistortive instability at the (001) surface of half-metallic manganites

J. M. Pruneda, V. Ferrari, P. B. Littlewood, N. A. Spaldin, E. Artacho

摘要:

采用广义梯度近似下的密度泛函理论计算了半金属锰氧化物La 0.7Sr 0.3MnO 3的(001)面结构.两个相关的铁弹序参量的识别和特征在于:的氧八面体,这是存在于体相的倾斜,振荡和减少向表面,和一个额外的铁畸变Mn偏心,触发的表面,单调衰减到散装。狭窄的d-样的能带,这是非松弛的锰氧化物表面的特征是转移下来的能量,这些结构的扭曲,保持其最上层的本地化。零温度磁化强度的大小与其体值不变,但有效的自旋-自旋相互作用在表面减少。

英文摘要:

We present the structure of the fully relaxed (001) surface of the half-metallic manganite La0.7Sr0.3MnO3, calculated using density functional theory within the generalized gradient approximation (GGA). Two relevant ferroelastic order parameters are identified and characterized: The tilting of the oxygen octahedra, which is present in the bulk phase, oscillates and decreases towards the surface, and an additional ferrodistortive Mn off-centering, triggered by the surface, decays monotonically into the bulk. The narrow d-like energy band that is characteristic of unrelaxed manganite surfaces is shifted down in energy by these structural distortions, retaining its uppermost layer localization. The magnitude of the zero-temperature magnetization is unchanged from its bulk value, but the effective spin-spin interactions are reduced at the surface.

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