Publication Details:
Լույս է տեսնում 1966 թվականից՝ տարին 4 անգամ։
Journal or Publication Title:
ՀՀ ԳԱԱ Տեղեկագիր: Ֆիզիկա = Proceedings of the NAS RA: Physics
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Creator:
Sahraoui, H. R. ; Doumi, B. ; Mokaddem, A. ; Bensaid, D. ; Boutaleb, M. ; Tadjer, A. ; Yakoubi, A. ; Sayede, A.
Contributor(s):
Պատ․ խմբ․՝ Գ․ Մ․ Ղարիբյան (1966-1992) ; Գլխ․ խմբ․՝ Վ․ Մ․ Հարությունյան (1993-2021) ; Կ․ Մ․ Ղամբարյան (2022-)
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Abstract:
In this study, we have performed investigations on the structural stability, elec-tronic band structures, magnetic exchange couplings, and half-metallic performance of CrxCa1-xSe materials using computational methods of density functional theory via GGA-WC, GGA-PBE and, TB-mBJ exchange-correlation potentials. The CrxCa1–xSe compounds are thermodynamically stable and synthesizable owing to their negative formation energies. The structural parameters of CrxCa1–xSe with GGA-WC and GGA-PBE approximations appear to be in excellent concordance compared to the experi-mental data and recent theoretical calculations. According to GGA-PBE and TB-mBJ calculations, the CrxCa1–xSe compounds revealed integral magnetic moments and a half-metallic behavior with better half-metallic gaps, and spin-polarization of 100%. The CrxCa1–xSe alloys appear to be better materials for use in spintronic devices.