Interaction energies of In-111 perturbed-angular-correlation probes with 3d and 4sp impurities in Ag, Pd, and Rh

被引：5

作者：

Hoshino, T ^{[1
]}

Shimizu, A ^{[1
]}

Zeller, R ^{[1
]}

Dederichs, PH ^{[1
]}

机构：

[1] FORSCHUNGSZENTRUM JULICH, FORSCHUNGSZENTRUM, INST FESTKORPERFORSCH, D-52425 JULICH, GERMANY

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.53.5247

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present systematic ab initio calculations for the nearest-neighbor interaction energies of In-111 perturbed-angular-correlation probe atoms with 3d and 4sp impurity atoms (Sc-As, with Z = 21-33) in Ag, Pd, and Rh. The calculations are based on local-spin-density theory and apply the Korringa-Kohn-Rostoker Green's-function method for spherical potentials. The full nonspherical charge density is evaluated to calculate the double-counting contributions to the total energy. The present calculations reproduce very well the chemical trend of the available experimental interaction energies; attractive interaction of In with 3d impurities in Ag and repulsive interaction with 4sp impurities in Ag. For Mn-In pairs in Ag, the detailed comparison between the calculated results with and without spin-polarization energy shows the importance of magnetism for the 3d impurity-probe interaction enegies and is also useful to elucidate the physical mechanism for the magnetic energy anomalies in cohesive, surface, and solution energies of 3d systems.

引用

页码：5247 / 5251

页数：5

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