Segregation effects at vacancies in (formula presented) and (formula presented) alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 3, 1999, Pages 1567-1570

  Boguslawski P ^a   Bernholc, J ^b  

^a INSTITUTE OF PHYSICS   (Poland)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001086574     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.1567     Document Type: Article

References (27)

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15. The total energy of the supercell depends on the actual configuration of atoms even in the absence of the vacancy. This is mainly due to the fact that (Formula presented) and (Formula presented) are lattice mismatched, and a redistribution of atoms induces a change in the excess strain energy, cf. Ref. 16. The charge transfer effects due to different electronegativities of Al and Ga (or Si and Ge) change the total energy by one order of magnitude less (Ref. 16). To minimize this effect, the (Formula presented) variants were obtained by a series of exchanges of adjacent atoms. In this way, the locations of almost all the atoms in the supercell were the same for all cases. In particular, for configurations corresponding to (Formula presented) and (Formula presented) variants, the total energies of the supercells without defects agree to within 0.2 eV.
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