Point defect stability in a semicoherent metallic interface
نویسندگان
چکیده
منابع مشابه
First-principles study of point defects at a semicoherent interface
Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers...
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Theoretical studies of point defect interactions and structural stability of compounds have been performed using density functional theory. The defect-related properties, such as activation energy of diffusion, electronic and magnetic structure of selected materials have been studied. The major part of the present work is devoted to a very important material for semiconductor industry, GaAs. Th...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2015
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.91.064103