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Structural, electronic and magnetic properties of Cr-doped (ZnTe)12 clusters |
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| Authors: | Manoj K Yadav Abhijit Mookerjee |
| Institution: | a Department of Materials Science, S N Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098, India b Division of Materials Theory, Department of Physics and Materials Science, Uppsala University, Box 530, 751 21 Uppsala, Sweden c Advanced Materials Research Unit, S N Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Kolkata 700098, India |
| Abstract: | We have studied the energetics and magnetism in Cr-doped (ZnTe)12 clusters by first principles density functional calculations. Total energy calculations suggest that it is energetically most favourable for Cr atoms to substitute at Zn sites. Both ferromagnetic and anti-ferromagnetic coupling between the Cr atoms exist depending on the Cr-Cr distance in the clusters. The magnetic exchange coupling between Cr atoms is short-ranged. |
| Keywords: | 71 15 Mb 73 61 Ga 75 50 Pp |
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