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首页> 外文期刊>Zeitschrift fur Naturforschung. A, A journal of physical sciences >Electric Field Gradients Around Point Defects in Metals
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Electric Field Gradients Around Point Defects in Metals

机译：金属中点缺陷周围的电场梯度

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The splittings of nuclear energy levels caused by the electric field gradients acting on the quadru-pole moments of nuclei in the neighbourhood of atomic defects in cubic metals may serve as "fingerprints" providing us with a unique characterization of these defects. In favourable cases the NQDOR technique (nuclear quadrupole double resonance) permits sensitive measurements of these splittings with good resolution. The present paper outlines the status of the ab-initio calculation of electric field gradients with emphasis on the theoretical basis (density functional theory with local density approximation) and on the techniques required for handling the specific problems associated with defects. Recent work by the supercell approach on atomic defects in Al and Cu, making use either of the full-potential linearized augmented-plane-wave method or of the ab-initio pseudopo-tential method, are reported and compared with experiments. The excellent agreement between experiment and theory for the field gradients acting on the nearest-neighbour nuclei of monovacan-cies in Al demonstrates the reliability and the potential of the theory.
机译：由立方金属中原子缺陷附近的作用在核四极矩上的电场梯度引起的电场能级引起的核能级分裂，可以作为“指纹”，为我们提供这些缺陷的独特特征。在有利的情况下，NQDOR技术（核四极双共振）允许以良好的分辨率对这些裂口进行灵敏的测量。本文概述了电场梯度从头计算的状态，并着重于理论基础（具有局部密度近似的密度泛函理论）和处理与缺陷相关的特定问题所需的技术。报道了通过超级电池方法对Al和Cu中的原子缺陷进行的最新研究，该方法利用了全电位线性化增强平面波方法或Ab-initio假电位方法，并与实验进行了比较。实验和理论之间关于作用于Al中单空位最近邻核的场梯度的极好一致性证明了该理论的可靠性和潜力。

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