Two-component density-functional calculations for positrons trapped by defects in solids

被引：1

作者：

Puska, MJ ^{[1
]}

Korhonen, T ^{[1
]}

Nieminen, RM ^{[1
]}

Seitsonen, AP ^{[1
]}

机构：

[1] MAX PLANCK GESELL, FRITZ HABER INST, D-14195 BERLIN, GERMANY

来源：

APPLIED SURFACE SCIENCE | 1997年 / 116卷

关键词：

positron states; computational techniques; positron annihilation; density functional theory;

D O I：

10.1016/S0169-4332(96)01072-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present results of two-component density-functional calculations for electron systems with a localized positron. The theory is implemented into several electronic-structure calculation methods. For example, positron states at vacancies in semiconductors have been calculated in the pseudopotential plane-wave framework. The ionic relaxations, including the positron induced relaxation, have been determined in this scheme by first-principles molecular-dynamics methods. Positron states localized at vacancies in metals have been calculated using the tight-binding linear muffin-tin-orbital method within the atomic-spheres approximation as well as using the full-potential linear muffin-tin-orbital method. Calculations have been performed for positron lifetimes, core annihilation lineshapes and two-dimensional angular correlation maps. The results are compared with experiment.

引用

页码：293 / 299

页数：7

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