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000040600 084__ $$2WoS$$aPhysics, Condensed Matter
000040600 1001_ $$0P:(DE-Juel1)VDB21442$$aHöhler, H.$$b0$$uFZJ
000040600 245__ $$aCd-vacancy and Cd-interstitial complexes in Si and Ge
000040600 260__ $$aCollege Park, Md.$$bAPS$$c2004
000040600 300__ $$a155313
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000040600 520__ $$aThe electrical-field gradient (EFG), measured, e.g., in perturbed angular correlation experiments, gives particularly useful information about the interaction of probe atoms like In-111/Cd-111 with other defects. The interpretation of the EFG is, however, a difficult task. This paper aims at understanding the interaction of Cd impurities with vacancies and interstitials in Si and Ge, which represents a controversial issue. We apply two complementary ab initio methods in the framework of density-functional theory, (i) the all electron Korringa-Kohn-Rostoker Green function method and (ii) the pseudopotential-plane-wave method, to search for the correct local geometry. Surprisingly we find that both in Si and Ge the substitutional Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the Cd on the bond-center site. This complex has a very small EFG, allowing a unique assignment of the small measured EFGs of 54 MHz in Ge and 28 MHz in Si. Also, for the Cd-self-interstitial complex we obtain a highly symmetrical split configuration with large EFG's, being in reasonable agreement with experiments.
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000040600 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b1$$uFZJ
000040600 7001_ $$0P:(DE-Juel1)VDB3933$$aSchroeder, K.$$b2$$uFZJ
000040600 7001_ $$0P:(DE-Juel1)131057$$aZeller, R.$$b3$$uFZJ
000040600 7001_ $$0P:(DE-Juel1)130612$$aDederichs, P. H.$$b4$$uFZJ
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000040600 8567_ $$uhttp://hdl.handle.net/2128/1379$$uhttp://dx.doi.org/10.1103/PhysRevB.70.155313
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