<abstract xmlns="http://www.w3.org/1999/xhtml">The electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (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 Noα and Noβ 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. </abstract>

The electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (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 Noα and Noβ 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.

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

The electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (x = 6.25 %) have been studied using spin-polarized density...

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

Published Online: Oct 31, 2017

Page range: 479 - 485

Received: Aug 31, 2016

Accepted: Sep 24, 2017

DOI: https://doi.org/10.1515/msp-2017-0084

Keywords
First principle calculations, Hubbard U, TB-mBJ, magnetocrystalline anisotropy

© 2017

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Published Online: Oct 31, 2017

Page range: 479 - 485

Received: Aug 31, 2016

Accepted: Sep 24, 2017

DOI: https://doi.org/10.1515/msp-2017-0084

KeywordsFirst principle calculations, Hubbard U, TB-mBJ, magnetocrystalline anisotropy

© 2017

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
First principle calculations, Hubbard U, TB-mBJ, magnetocrystalline anisotropy