First principle calculations of electronic and magnetic properties of Mn-doped CdS (zinc blende): a theoretical study

• Autorzy: Ahmed N. , Nabi A. , Nisar J. , Tariq M. , Javid M. A. , Nasim M. H.

Identyfikatory

DOI

10.1515/msp-2017-0084

• Języki publikacji: EN

Abstrakty

EN

The electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd_1-xMn_xS (x = 6.25 %) have been studied using spin-polarized density functional theory within the framework of Generalized Gradient Approximation (GGA), its further corrections including Hubbard U interactions (GGA + U) and a model for exchange and correlation potential Tran Blaha modified Becke-Johnson (TB-mBJ). Ferromagnetic interactions have been observed between Mn atoms via S atom due to strong p-d hybridization. The magnetic moments on Mn and its neighboring atoms have also been studied in detail using different charge analysis techniques. It has been observed that p-d hybridization reduced the value of local magnetic moment of Mn in comparison to its free space charge value and produced small local magnetic moments on the nonmagnetic S and Cd host sites. The magnetocrystalline anisotropy in [1 0 0] and [1 1 1] directions as well as exchange splitting parameters N_oα and N_oβ have been analyzed to confirm that ferromagnetism exists. We conclude that the ferromagnetic phase in Mn-doped CdS is not stable in “near” configuration but it is stable for “far” configuration. Mn doped CdS is a p-type semiconductor and the d-states at the top of the valence band edge give a very useful material for photoluminescence and magneto-optical devices.

Słowa kluczowe

EN

first principle calculations; Hubbard U; TB-mBJ; magnetocrystalline anisotropy

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2017
• Tom: Vol. 35, No. 3
• Strony: 479--485
• Opis fizyczny: Bibliogr. 33 poz., rys., tab.

Twórcy

autor

Ahmed N.

• Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan

autor

Nabi A.

• University of Gujrat, Gujrat, Pakistan

autor

Nisar J.

• Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan

autor

Tariq M.

• University of Gujrat, Gujrat, Pakistan

autor

Javid M. A.

• University of Gujrat, Gujrat, Pakistan

autor

Nasim M. H.

• Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan

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