Tailoring electronic structure of α-AlH3 to enhance spin polarization: Insights from density functional calculations. (September 2017)

• Record Type: Journal Article
• Authors: Lu, Yi-Lin; Dong, Shengjie; Zhou, Baozeng; Sun, Lili; Zhao, Hui; Wu, Ping
• Is Part Of: Journal of physics and chemistry of solids. Volume 108(2017)
• Page Start: 9
• Page End: 14
• Publication Date: 2017-09
• Subjects: A. Hydrides -- A. Semiconductors -- B. Magnetic properties -- D. Electronic structure; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2017.04.012
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: The effects of 3 d transition metals doping on the structural, electronic, and magnetic properties of aluminum hydride were investigated based on spin-polarized first-principles calculations. The studies indicated that V, Cr, Mn, and Fe doping could produce polarization of high-spin state, while Co and Ni doping would induce polarization of low-spin state. It was found that the magnetic ground state depended on the distance between two substitutions and the long-range ferromagnetic coupling was achieved upon doping V, Mn, and Fe. The present work indicated that the introduced 3 d -block dopants could tailor aluminum hydride into either a potential half-metallic or n -type magnetic semiconductor by tuning the valence electrons of the impurities. The main findings of this work pointed out the possibilities of the applications of hydrides in future hydride electronics and spintronics. Graphical abstract: Highlights: AlH3 doped with 3 d transition metals were studied from first principles. Single V, Cr, Mn, and Fe dopants can produce high spin polarization. Single Co and Ni dopants show low spin polarization. The long-range ferromagnetic coupling is observed upon doping V, Mn, and Fe. 3 d dopants tailor AlH3 into either a half-metal or n -type magnetic semiconductor.