• Ab initio study of the fundamental properties of $\rm{Zn_{1−x}TM_{x}Se (TM=Mn, Co \, and \, Fe)}$

• # Fulltext

Permanent link:
https://www.ias.ac.in/article/fulltext/pram/093/02/0018

• # Keywords

Density functional theory; magnetic semiconductor; electronic structure; magnetic properties; spintronics

• # Abstract

The structural, electronic, magnetic, thermal and elastic properties of $\rm{Zn_{1−x}TM_{x}Se (TM=Mn, Co \, and \, Fe)}$ ternary alloys are investigated at $x$ = 0, 0.25, 0.50, 0.75 and 1.00 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) method within the framework of the density functional theory (DFT) and the generalised gradient approximation (GGA). The electronic and magnetic properties were performed using the modified Becke–Johnson potential combined with the GGA correlation (mBJ-GGA). The electronic structures are found to exhibit a semiconducting behaviour for $\rm{Zn_{1−x}Mn_{x}Se}$ and $\rm{Zn_{1−x}Co_{x}Se}$ and a half-metallic behaviour for $\rm{Zn_{1−x}Fe_{x}Se}$ alloys at all concentrations, while CoSe with $x = 1.00$ is found to exhibit a metallic behaviour. The calculated magnetic moment per substituted transition metal (TM) Mn, Co and Fe atoms for half-metallic compounds are found to be 2.5, 1.5 and 2 $\mu_{B}$, respectively. The p–d hybridisation between the TM d- and Se p-states reduces the local magnetic moment of Mn, Co and Fe and induces small local magnetic moments on Zn and Se sites. In addition, we discuss the mechanical behaviour of binary and ternary compounds and all compounds studied here are mechanically stable.

• # Author Affiliations

1. Department of Physics, Faculty of Science, University of Batna, 050 00 Batna, Algeria
2. Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria
3. Laboratory of Physics and Chemistry of Materials, University of M’sila, M’sila, Algeria
4. Université Libanaise, Faculté des Sciences (I), Laboratoire de Physique et d’Electronique (LPE), Elhadath, Beirut, Lebanon
5. Department of Physics, The University of Jordan, Amman 11942, Jordan
6. Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA

• # Pramana – Journal of Physics

Volume 94, 2020
All articles
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• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019

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