Half-metallic ferromagnetism in Al1-xCrxP and superlattices (AlP)(n)/(CrP)(m) by density functional calculations


Merabet M., Rached D., Benalia S., Reshak A. H. , Bettahar N., Righi H., ...Daha Fazla

SUPERLATTICES AND MICROSTRUCTURES, cilt.65, ss.195-205, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 65
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.spmi.2013.10.037
  • Dergi Adı: SUPERLATTICES AND MICROSTRUCTURES
  • Sayfa Sayıları: ss.195-205

Özet

Using the first-principles full-potential linear muffin-tin orbital (FP-LMTO) method based on density functional theory, we have investigated the electronic structure and magnetism of order dilute ferromagnetic semiconductor Al1-xCrxP (x = 0.125, 0.25 and 0.50) and the superlattices (AlP)(1)/(CrP)(1) and (AlP)(3)/(CrP)(1). For the exchange-correlation functional, the generalized gradient approximation (GGA) has been used. It is shown that these compounds are half-metallic ferromagnets. Calculations of the s-d exchange constant N-0 alpha and p-d exchange constant N-0 beta clearly indicate the magnetic nature of these compounds. We observe that p-d hybridization reduces the local magnetic moment of Cr from its free space charge value and produces small local magnetic moments on the non-magnetic Al and P sites. (C) 2013 Elsevier Ltd. All rights reserved.