First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (X = Ca, Sr and Ba). (October 2017)

• Record Type: Journal Article
• Authors: Zhao, Jing-Sheng; Gao, Qiang; Li, Lei; Xie, Huan-Huan; Hu, Xian-Ru; Xu, Cai-Ling; Deng, Jian-Bo
• Is Part Of: Intermetallics. Volume 89(2017)
• Page Start: 65
• Page End: 73
• Publication Date: 2017-10
• Subjects: Half metal -- Half-Heusler compound -- Magnetic properties -- Elastic properties -- Electronic structure -- Pressure effect; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2017.04.011
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: We first investigate the structural, electronic and magnetic properties of half-Heusler compounds LiXGe (X = Ca, Sr and Ba), by using the first-principles calculations within full-potential local-orbital minimum-basis method. The calculations show that all compounds are half-metallic ferromagnets with the same magnetic moment of 1.00 μ B per formula unit and all compounds follow the Slater-Pauling rule: M t o t = ( 8 − Z t o t ) μ B . In the aspects of phonon dispersion, cohesive energy and formation energy, we found all the compounds are found to be stable. Our calculations also show that the half-metallicities can be preserved with lattice constants from −3.6% to 21.4%, −3.8% to 16.1% and −1.2% to 14.7% for LiCaGe, LiSrGe and LiBaGe. At the end the elastic properties for the all three compounds are also reported. Highlights: We investigate the structures and properties of three half-Heusler alloys in detail. All alloys are half-metallic ferromagnets and have a large band gap. For all alloys, the cubic phase has a better stability than tetragonal phase.