TY - JOUR
T1 - First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$
AU - Luo , Li-Jin
AU - Zhong , Chong-Gui
AU - Fang , Jing-Huai
AU - Zhou , Peng-Xia
AU - Zhao , Yong-Lin
AU - Jiang , Xue-Fan
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 368
EP - 376
PY - 2011
DA - 2011/02
SN - 2
DO - http://doi.org/10.4208/jams.021911.041411a
UR - https://global-sci.org/intro/article_detail/jams/8171.html
KW - first-principles, tetragonal distortion, martensite phase transformation, ferrimagnetism.
AB - <p style="text-align: justify;">The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of $Mn_2NiAl$ are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of $Mn_2NiAl$ in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy $A$ and $B$ sites and two Mn atoms occupy inequivalent positions. In the process of transform &nbsp;from a cubic to a tetragonal structure, $Mn_2NiAl$ alloys exhibit a stable martensitic phase near $c/a = 1.24.$ In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in $Mn_2NiAl,$ $Mn_2NiAl$ alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct $d-d$ exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of $d$-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the $Mn_2NiAl$ alloys show ferrimagnetism. The findings strongly suggests that $Mn_2NiAl$ alloys would behave like a magnetic shape memory alloy.</p>