期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 432, 期 -, 页码 591-596出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2016.12.030
关键词
Ab-initio calculations; Diluted magnetic semiconductor; Half-metallic ferromagnetism; Electronic structure; Magnetic properties
In this study, we investigated the structural, electronic and magnetic properties of Cd0.9375TM0.0625S (TM=Ni, Co and Fe) compounds in zinc blende (B3) ferromagnetic phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The analysis of electronic structures shows that Cd0.9375Ni0.0625S, Cd0.9375Co0.0625S and Cd0.9375Fe0.0625S compounds are half-metallic ferromagnets with 100% spin polarization at the Fermi level. This half-metallic behavior is confirmed by the total calculated magnetic moment per Ni, Co and Fe substituted transition metal (TM) atom, which is found to be 2 mu(B), 3 mu(B) and 4 mu(B) for Cd0.9375TM0.0625S (TM=Ni, Co and Fe) compounds, respectively. Furthermore, we found that the TM-3d states are responsible for generating spin-polarization and magnetic moment in these compounds and we establish that the p-d hybridization reduces the local magnetic moment of TM atoms from its free space charge value and produces small local magnetic moments on nonmagnetic Cd and S host sites. Also, we predicted exchange splitting energy Delta(x)(pd) and exchange constants N-0 alpha and N-0 beta. The calculated values validate the ferromagnetic nature of these compounds. (C) 2017 Elsevier B.V. All rights reserved.
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