A First Principle Calculations of Structural, Electronic and Magnetic Properties of Mn Doped ZnS First Principle Calculations of Structural
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Abstract
In the present research work, a TBmBJ Exchange-Correlation Functional has been utilized to compute the spin polarized density functional theory. Various properties like structural, electronic as well as magnetic have been computed of Zn1 – x MnxS (x= 50%, 25%, 12.5% and 6.25%). The present computed values of bandgap using TBmBJ matched well with the experimental results. Due to strong p-d hybridization, ferromagnetic exchange interactions between Mn -3d atom states are studied via S atom and magnetic moments are measured of these atoms. The exchange splitting parameters N0α and N0β are analysed to verify the existence of ferromagnetism. Mn doped ZnS compositions display an n-semiconductor behavior. The d-states present at the edge-top of the valence band suggests that the studied materials are very good candidates to fabricate the magneto -optical devices.
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Pakistan Journal Emerging Science and Technologies (PJEST) in collaboration with Govt. Islamia Graduate College Civil Lines Lahore, Pakistan is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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