First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound. Issue 7 (29th November 2020)

• Record Type: Journal Article
• Authors: Liu, Lili; Hu, Lei; Liu, Shanshan; Xiong, Jing; Liao, Qin; Wen, Yufeng
• Is Part Of: International journal of quantum chemistry. Volume 121:Issue 7(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-11-29
• Subjects: first‐principles -- ground‐state bulk properties -- half‐metallicity -- Mn2NbSi full‐Heusler compound; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26566
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: The ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of L21 Mn2 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 L21 Mn2 NbSi has a potential application in spintronic devices due to its half‐metallic ferrimagnetism with low total magnetic moment. Abstract : The dependence of the total and atomic magnetic moments in the L21 Mn2NbSi compound on its lattice constant. The dashed line indicates the equilibrium state.