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First-Principle Calculations to Investigate Structural, Electronic, and Magnetic Properties of Noble Metal-Doped CdS/Se.
- Source :
-
Journal of Superconductivity & Novel Magnetism . Jul2024, Vol. 37 Issue 5-7, p921-931. 11p. - Publication Year :
- 2024
-
Abstract
- This research aims to employ a first-principles approach based on density functional theory (DFT) to predict the structural, electronic, and magnetic attributes of CdMX compounds, where M represents Ru , Rh , or Pd , and X represents either S or Se . We utilized the modified Beck-Johnson potential, combined with the generalized gradient approximation ( mBJGGA ), to scrutinize the electronic and magnetic features of these compounds. The results reveal robust magnetic ground states for M -doped CdX . The analysis of spin-polarized band structures and densities of states indicates that CdRuX and CdPdX compounds exhibit half-metallic ferromagnetism, characterized by complete spin polarization of 100% at the Fermi level. Conversely, CdRhX compounds exhibit the properties of ferromagnetic semiconductors. For Ru , Rh , and Pd -doped CdX , an integer-integrated total magnetic moment is observed, corresponding to 4, 3, and 2 μ B , respectively, with the primary contribution stemming from the doping atom and its four nearest neighboring X atoms. This ferromagnetic behavior is attributed to the strong p - d hybridization occurring between the states of the host X ions and the M impurity ion. Consequently, the outcomes of our study render these alloys as suitable materials for possible spintronic devices. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15571939
- Volume :
- 37
- Issue :
- 5-7
- Database :
- Academic Search Index
- Journal :
- Journal of Superconductivity & Novel Magnetism
- Publication Type :
- Academic Journal
- Accession number :
- 178295697
- Full Text :
- https://doi.org/10.1007/s10948-024-06743-4