Effect of nitrogen as codoping on transition metal doped (ZnS)12 clusters
Source abstract
Abstract
The effect of nitrogen as codopant on electronic and magnetic properties of 3 d transition metal (TM) doped ( ZnS ) 12 cluster have been investigated using spin polarized calculations based on density functional theory.N as codopant decrease the binding energy of singly and doubly TM doped ( ZnS ) 12 cluster indicating relative decrease in structural stability. The ferromagnetism is enhanced significantly in the presence of nitrogen with a magnetic moment of 1 μ B with Mn, Fe and Co. N interact ferromagnetically withMn,Fe and Co and anti-ferromagnetically with Cr. The magnetism is mainly localized at the TM site and N site with small induced magnetic moment introduced at the nearest S atoms. The origin of MM may be due to 3 d orbitals of TM dopant, 2 p orbitals of N atoms and 3 p orbitals of nearest neighbouring S atoms.
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Research context
OpenAlex topics: ZnO doping and properties · Quantum Dots Synthesis And Properties · Inorganic Chemistry and Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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