The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations

Mohammed M Obeid; Hamad Rahman Jappor; Shaker J Edrees; Majid M Shukur; Rabah Khenata; Y Mogulkoc

doi:10.1016/j.jmgm.2019.02.004

The electronic, half-metallic, and magnetic properties of Ca_1-xCr_xS ternary alloys: Insights from the first-principle calculations

J Mol Graph Model. 2019 Jun:89:22-32. doi: 10.1016/j.jmgm.2019.02.004. Epub 2019 Feb 26.

Authors

Mohammed M Obeid¹, Hamad Rahman Jappor², Shaker J Edrees³, Majid M Shukur³, Rabah Khenata⁴, Y Mogulkoc⁵

Affiliations

¹ Department of Non-metallic Materials, College of Materials Engineering, University of Babylon, Hilla, Iraq. Electronic address: m.obeid8686@gmail.com.
² Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq.
³ Department of Non-metallic Materials, College of Materials Engineering, University of Babylon, Hilla, Iraq.
⁴ Laboratoire de Physique Quantique, de La Matiére et de La Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria.
⁵ Department of Physics Engineering, Faculty of Engineering, Ankara University, 06100, Ankara, Turkey.

PMID: 30849717
DOI: 10.1016/j.jmgm.2019.02.004

Abstract

The electronic, structural, and magnetic characteristics of Cr atom substituting Ca atom in rocksalt CaS have been investigated within the formalism of (GGA + PBE) and PBE with Hubbard correction (GGA + U). Our findings point out that the ternary alloys are dynamically stable depending on the obtained results of elastic constants. For structural properties, it is clear that the lattice constants decrease and bulk modulus increases with increasing concentration of chromium impurity. Interestingly, the perceived total magnetic moments increase with the Cr concentration and reaches the maximum for Ca_0.25Cr_0.75S, which is mainly composed of Cr atoms. Besides, it is found from PBE and PBE + U calculations that the Cr-substituted CaS gives half-metallic ferromagnetism (HMF). Finally, the deduced results of minority-spin bands demonstrate a half-metallic ferromagnetic gap and half-metallic (HM) gap. The predicted results confirmed that Ca_1-xCr_xS could be considered as a promising candidate material for spintronics applications.

Keywords: DFT; Electronic structure; HMF; Magnetic materials; Structural properties.

MeSH terms

Alloys / chemistry*
Calcium Compounds / chemistry*
Chromium / chemistry*
Elasticity
Electronics*
Magnetic Phenomena*
Organometallic Compounds / chemistry*
Sulfides / chemistry*

Substances

Alloys
Calcium Compounds
Organometallic Compounds
Sulfides
Chromium
calcium sulfide