KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/315740
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AbstractDensity functional theory calculations are used to study the association of arsenic (As) atoms to lattice vacancies and the formation of As-vacancy pairs, known as E centers, in the random Si0.375Ge0.5Sn0.125 alloy. The local environments are described by 32-atom special quasirandom structures that represent random Si1−x−yGexSny alloys. It is predicted that the nearest-neighbor environment will exert a strong influence on the stability of E centers in ternary Si0.375Ge0.5Sn0.125.
CitationChroneos A, Jiang C, Grimes RW, Schwingenschlögl U, Bracht H (2009) E centers in ternary Si[sub 1-x-y]Ge[sub x]Sn[sub y] random alloys. Appl Phys Lett 95: 112101. doi:10.1063/1.3224894.
JournalApplied Physics Letters