Abstract
In this research, we investigated the electronic structure and optical property of new diluted magnetic semiconductor (Y0.75Sr0.25) (Cu0.75Mn0.25)SO with decoupled charge and spin doping by first-principle calculation. We also compared (Y0.75Sr0.25) (Cu0.75Mn0.25)SO with pure YCuSO, and found that (Y0.75Sr0.25) (Cu0.75Mn0.25)SO is still a direct semiconductor with a band gap 1.20eV. The important difference from YCuSO is that the DOS of (Y0.75Sr0.25) (Cu0.75Mn0.25)SO presents asymmetry around fermi surface, leading to obvious spin order and ferror-magnetism due to the p-d hybridization through Mn 3d and S 3p. In case of the optical properties (including reflectivity coefficient, absorption coefficient, the imaginary part and real part of complex dielectric constant), the intensity of all peaks for both pure and doped YCuSO tends to zero above 15.5eV. However, the value of all the peaks for (Y0.75Sr0.25) (Cu0.75Mn0.25)SO reduces to some extent due to the Sr and Mn dopant. In addition, the position of all the peaks for (Y0.75Sr0.25) (Cu0.75Mn0.25)SO have a “red shift”, probably originating from the impurity states generated by the p-d hybridization through Mn 3d and S 3p. This will be beneficial for searching new 1111 phase DMS.
Highlights
Diluted magnetic semiconductor(DMS) mainly refers to new semiconductor formed by the magnetic ions in group 3d transition metal or group 4f rare earth metal partially substituting for non-magnetic ions in group III-V, II-VI and IV-VI compounds
New types of DMS Li(Zn,Mn)As with the Curie temperature up to 50 K6 and (Ba,K)(Zn,Mn)2As2 with Tc up to 230 K,7,8 based on structure of iron-based superconductors, has been reported with decoupled charge and spin, where its spin is doped via isovalent Mn2+ in place of Zn2+ while its charge is provided by off-stoichiometry of the Li concentration or K+ instead of Ba2+
YCuSO is a direct semiconductor with the band gap 1.25eV at high symmetry Γ point in Brillouin zone, which is a little smaller than the band gap of LaCuSO, which is 1.7eV
Summary
Diluted magnetic semiconductor(DMS) mainly refers to new semiconductor formed by the magnetic ions in group 3d transition metal or group 4f rare earth metal partially substituting for non-magnetic ions in group III-V, II-VI and IV-VI compounds. Substitution of divalent Mn2+ into trivalent Ga3+ sites has severely limited chemical solubility, and leads to the difficulty of individually control of the spin and charge degrees Another limitation is that (Ga,Mn)As specimen is only available as thin film resulting in considerable difficulty for discovering the mechanism of ferromagnetism.[4,5] Recently, new types of DMS Li(Zn,Mn)As with the Curie temperature up to 50 K6 and (Ba,K)(Zn,Mn)2As2 with Tc up to 230 K,7,8 based on structure of iron-based superconductors, has been reported with decoupled charge and spin, where its spin is doped via isovalent Mn2+ in place of Zn2+ while its charge is provided by off-stoichiometry of the Li concentration or K+ instead of Ba2+. They have diverse characters with similar structures:(Ba,K)
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