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First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn 2 NbSi full‐Heusler compound
Author(s) -
Liu Lili,
Hu Lei,
Liu Shanshan,
Xiong Jing,
Liao Qin,
Wen Yufeng
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26566
Subject(s) - ferrimagnetism , lattice constant , ground state , condensed matter physics , density functional theory , magnetic moment , materials science , spintronics , anisotropy , metal , half metal , chemistry , magnetization , computational chemistry , physics , metallurgy , ferromagnetism , atomic physics , magnetic field , quantum mechanics , diffraction , optics
The ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of L2 1 Mn 2 NbSi were systematically investigated using first‐principles calculations within the framework of density functional theory. The calculated ground‐state bulk properties are found to be in good agreement with the available values. The calculated elastic constants and related properties showed that the compound is mechanically stable, intrinsically ductile and elastically anisotropic. The calculations of the electronic structures and magnetic properties at different lattice constants showed that the half‐metallic ferrimagnetism of the compound is maintained in the lattice constant range from 6.2 to 6.6 Å. These results showed that the L2 1 Mn 2 NbSi has a potential application in spintronic devices due to its half‐metallic ferrimagnetism with low total magnetic moment.