GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO
Type
ArticleKAUST Department
Physical Science and Engineering (PSE) DivisionDate
2014-08Permanent link to this record
http://hdl.handle.net/10754/563663
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Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.Citation
Ul Haq, B., Ahmed, R., Shaari, A., & Goumri-Said, S. (2014). GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO. Journal of Magnetism and Magnetic Materials, 362, 104–109. doi:10.1016/j.jmmm.2014.03.033Publisher
Elsevier BVae974a485f413a2113503eed53cd6c53
10.1016/j.jmmm.2014.03.033