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000044244 0247_ $$2DOI$$a10.1103/PhysRevB.71.035212
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000044244 084__ $$2WoS$$aPhysics, Condensed Matter
000044244 1001_ $$0P:(DE-Juel1)VDB21442$$aHöhler, H.$$b0$$uFZJ
000044244 245__ $$aVacancy-complexes with oversized impurities in Si and Ge
000044244 260__ $$aCollege Park, Md.$$bAPS$$c2005
000044244 300__ $$a035212
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000044244 440_0 $$04919$$aPhysical Review B$$v71$$x1098-0121
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000044244 520__ $$aIn this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio methods, the pseudopotential-plane-wave method and the all-electron Kohn-Korringa-Rostoker method, to investigate the structure of vacancy complexes with 11 different sp-impurities. For the case of Sn in Si, we confirm the split configuration and obtain good agreement with EPR data of Watkins. In general we find that all impurities of the 5sp and 6sp series in Si and Ge prefer the split-vacancy configuration, with an energy gain of 0.5-1 eV compared to the substitutional complex. On the other hand, impurities of the 3sp and 4sp series form a (slightly distorted) substitutional complex. Al impurities show an exception from this rule, forming a split complex in Si and a strongly distorted substitutional complex in Ge. We find a strong correlation of these data with the size of the isolated impurities, being defined via the lattice relaxations of the nearest neighbors.
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000044244 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b1$$uFZJ
000044244 7001_ $$0P:(DE-Juel1)VDB3933$$aSchroeder, K.$$b2$$uFZJ
000044244 7001_ $$0P:(DE-Juel1)131057$$aZeller, R.$$b3$$uFZJ
000044244 7001_ $$0P:(DE-Juel1)130612$$aDederichs, P. H.$$b4$$uFZJ
000044244 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.71.035212$$bAmerican Physical Society (APS)$$d2005-01-21$$n3$$p035212$$tPhysical Review B$$v71$$x1098-0121$$y2005
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000044244 8567_ $$uhttp://hdl.handle.net/2128/1406$$uhttp://dx.doi.org/10.1103/PhysRevB.71.035212
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