First-principles investigations on ferromagnetic behaviour of Be(1-x)V(x)Z (Z = S, Se and Te) (x=0.25)

Doumi B., Mokaddem A., Sayede A., Dahmane F., Moğulkoç Y., Tadjer A.

SUPERLATTICES AND MICROSTRUCTURES, cilt.88, ss.139-149, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 88
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.spmi.2015.09.008
  • Dergi Adı: SUPERLATTICES AND MICROSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.139-149
  • Anahtar Kelimeler: V-doped II-VI beryllium chalcogenides, Half-metallic ferromagnetism, Spintronics, HALF-METALLIC FERROMAGNETISM, GROUND-STATE PROPERTIES, MAGNETIC-PROPERTIES, AB-INITIO, BERYLLIUM CHALCOGENIDES, ELECTRONIC-STRUCTURE, OPTICAL-PROPERTIES, 1ST PRINCIPLES, PHASE-TRANSFORMATION, THIN-FILMS
  • Ankara Üniversitesi Adresli: Evet

Özet

The structural, electronic and magnetic properties of beryllium chalcogenides such as BeS, BeSe and BeTe doped with magnetic vanadium (V) impurity as ternary Bei(1-x)V(x)Z (Z = S, Se and Te) compounds in zinc blende phase have been performed at concentration x = 0.25, by employing first-principles calculations of full-potential linearized augmented plane-wave method within the framework of density functional theory. The electronic structures of Be(0.75)V(0.25)Z (Z = S, Se and Te) compounds revealed a half-metallic ferromagnetic character with 100% spin polarized that emerges this behavior results from the band gap of minority spin and metallic nature of majority spin due to a strong hybridization between 3d (V) and p (S, Se and Te) states dominating at Fermi level. According to the results of magnetic properties calculations, the total magnetic moments of Be(0.75)V(0.25)Z (Z = S, Se and Te) are integers Bohr magneton of 3 mu B that confirms the half-metallic behavior of these compounds. Therefore, the Be(0.75)V(0.25)Z (Z = S, Se and Te) compounds seem to be potential candidates to explore half-metallic ferromagnetism property for near future applications in spintronics. (C) 2015 Elsevier Ltd. All rights reserved.