Browsing by Subject Ab initio calculations

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  • Electronic-structure-and-magnetic-properties-of-Co2TaAl-from-ab-initio-calculations_2016_Journal-of-Science-Advanced-Materials-and-Devices.pdf.jpg
  • Article


  • Authors: Saadi Berri (2016)

  • A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2mB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than para-magnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic app...

Browsing by Subject Ab initio calculations

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 1 of 1
  • Electronic-structure-and-magnetic-properties-of-Co2TaAl-from-ab-initio-calculations_2016_Journal-of-Science-Advanced-Materials-and-Devices.pdf.jpg
  • Article


  • Authors: Saadi Berri (2016)

  • A first-principles approach is used to study the structural, electronic and magnetic properties of the Co2TaAl Heusler compound with CuHg2Ti-type structure. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). At ambient conditions our calculations predict that Co2TaAl is half-metallic ferromagnet (HMF) with a magnetic moment of 2mB/fu and HM flip gap of 0.58 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than para-magnetic phase. Therefore, the Co2TaAl Heusler compound is a candidate material for future spintronic app...