Investigation of ferromagnetic semiconducting and opto-electronic properties of Zn1−xMnxS (0 ≤ x ≤ 1) alloys: A DFT-mBJ approach
作者： M. Hassan , N.A. Noor , Q. Mahmood , B. Amin
DOI: 10.1016/J.CAP.2016.08.014
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摘要: Abstract In this study, we report the mechanical, structural, electronic, magnetic and optical behaviors in Zn1−xMnxS (0 ≤ x ≤ 1), which are determined by employing Wein2K code. The ferromagnetic (FM) state stability of alloys has been elucidated from calculated values enthalpy formation. elastic constant (C11, C12, C14) to find various useful mechanical parameters, depend upon Mn concentrations. electronic band structure density states (DOS) have demonstrated that exchange splitting through p-d hybridization, arising due impurities, stabilize a state. bands is further sharing moment, charge spin, between impurity cations host lattice anions. Various parameters like direct spin-exchange Δx(d), constants N0α N0β also confirmed stable indicated studied compounds respond visible ultraviolet energies. Moreover, gap static dielectric ɛ1 (0) verify Penn's model. shown theoretically they potential spintronic device applications.
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