کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1801992 1024586 2010 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, electronic and magnetic properties of Cr-doped Cd12S12 clusters: A density functional investigation
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural, electronic and magnetic properties of Cr-doped Cd12S12 clusters: A density functional investigation
چکیده انگلیسی
We have carried out first-principles density functional investigation of Cd12S12 cluster doped with one (monodoped) and two (bidoped) Cr-atoms, to explore the manifestation of novel magnetism in this family of stable II-VI semiconducting clusters. Different types of possible configurations of the dopant e.g. substitutional, exohedral, endohedral and substitutional-exohedral have been considered. Both for monodoped and bidoped clusters, substitutional doping corresponds to the ground state. In case of bidoped clusters, the coupling is found to be short-ranged, that depends on the Cr-Cr separation and the local environment. The main competing factors stabilizing ferromagnetic (FM) state in this class of doped nanoclusters are: (a) the FM interaction between two Cr atoms via S atom due to strong p-d hybridization and (b) the short range Cr-Cr direct antiferromagnetic (AFM) interaction. When additional hole is introduced in the system by substituting S with P, in substitutional bidoped clusters, FM state is found to be the ground sate.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 322, Issue 6, March 2010, Pages 734-742
نویسندگان
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