A First Principles Study of Nickel Defects in Synthetic Diamond
نویسنده
چکیده
Spin-polarised local density functional cluster calculations are carried out on iso-(S=1/2) lies at the T d site. Ni ? s (S=3/2) is shown to be stable and remains on-site in agreement with experimental results. Donor-acceptor complexes of Ni, namely Ni + i-B ? s , Ni ? s-N + s and Ni + s-B ? s are stable trigonal defects which have a number of gap levels. Optical transitions are expected between some of these levels. We argue that there is no convincing evidence for Ni i defects.
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تاریخ انتشار 2007