The electronic, half-metallic, and magnetic properties of Ca 1-x Cr x S ternary alloys: Insights from the first-principle calculations

Obeid M. M., Jappor H. R., Edrees S. J., Shukur M. M., Khenata R., Mogulkoc Y.

Journal of Molecular Graphics and Modelling, cilt.89, ss.22-32, 2019 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 89
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.jmgm.2019.02.004
  • Dergi Adı: Journal of Molecular Graphics and Modelling
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.22-32
  • Anahtar Kelimeler: DFT, Electronic structure, HMF, Structural properties, Magnetic materials, CALCIUM SULFIDE NANOPARTICLES, AB-INITIO, ROCK-SALT, 1ST PRINCIPLE, GRADIENT APPROXIMATION, HIGH-PRESSURE, BAND-GAPS, CAS-BI, FERROMAGNETISM, DENSITY
  • Ankara Üniversitesi Adresli: Evet

Özet

© 2019 Elsevier Inc. 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 0.25 Cr 0.75 S, 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-x Cr x S could be considered as a promising candidate material for spintronics applications.