Journal
SOLID STATE COMMUNICATIONS
Volume 205, Issue -, Pages 9-13Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2014.12.018
Keywords
Diluted magnetic semiconductors; First-principles; Magnetic moment; Electronic structure
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Funding
- National Natural Science Foundation of China [51171126, 61379102]
- Key Project of TSTC of Tianjin [12JCZDJC27100]
- Tianjin Research Program of Application Foundation and Advanced Technology [14JCQNJCO3700]
- Fundamental Research Funds for the Central Universities [3122014K004]
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Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties in Ti doped ZnS. The results indicate that it is likely for Ti to order ferromagnetically in ZnS. The magnetic moment mainly comes from spin polarized Ti atoms. It has been found that the ferromagnetic coupling between the two doped Ti atoms is short-range and ferromagnetic stability can be evidently enhanced by introducing S vacancy. The ferromagnetic coupling in Ti-doped ZnS can be explained in terms of p-d hybridization mechanism. (C) 2015 Elsevier Ltd. All rights reserved.
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