Monte Carlo and Ab-initio calculation of TM (Ti, V, Cr, Mn, Fe, Co, Ni) doped MgH<sub>2</sub> hydride: GGA and SIC approximation

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Monte Carlo and Ab-initio calculation of TM (Ti, V, Cr, Mn, Fe, Co, Ni) doped MgH₂ hydride: GGA and SIC approximation

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作者：E. Salmani^a ; ^{elmehdisalmani@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; ^{salmanielmehdi@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; A. Laghrissi^a ; R. Lamouri^a ; E. Benchafia^c ; H. Ez-Zahraouy^a ; A. Benyoussef^b
关键词：Ab-initio calculation ; KKR-CPA ; Diluted magnetic semiconductor ; MgH2 and Monte Carlo simulation
刊名：Journal of Magnetism and Magnetic Materials
出版年：2017
出版时间：15 February 2017
年：2017
卷：424
期：Complete
页码：53-63
全文大小：4746 K

文摘

•: The half-metallic aspect was proven to take place for Ti, Cr, Co and Ni.
•: The TM impurities are shown to introduce the magnetic moment that makes MgH₂ good candidates for spintronic applications.

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