1. First principle study of structural and electronic properties of copper Thiocyanate (CuSCN) monolayers.
- Author
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Kumar, Ajay, Chandel, Ananya, Sharma, Anchal Kumar, Negi, Chandrika, Chandel, Abhishek, Devi, Anjna, and Kumar, Arun
- Subjects
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COPPER , *MONOMOLECULAR films , *BINDING energy , *MAGNETIC moments , *MAGNETIC properties , *STOICHIOMETRY - Abstract
Using first principle calculation we have studied the structural, electronic and magnetic properties of four different stoichiometry of Copper Thiocyanate (CuSCN); namely 1) CSCuN, 2) CNCuS, 3) CuSCN and 4) SCNCuSCNCu. The calculated binding energy revels the stability factor of different stoichiometry and found that the CuSCN and SCNCuSCNCu have highest binding energy magnitude with negligible magnetic moment. The antiferromagnetic behavior is observed in all stoichiometry expect CuSCN. The reason of spin polarized metallic behavior is discussed. Our results show that the CuSCN can induce the half metallic nature which is crucial parameters for several futuristic applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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