期刊
JOURNAL OF MATERIOMICS
卷 5, 期 3, 页码 404-412出版社
ELSEVIER
DOI: 10.1016/j.jmat.2019.04.003
关键词
-
资金
- Australian Research Council [FT140100135]
- Higher Education Commission (HEC) of Pakistan under the IRSIP scholarship [PIN: IRSIP 35 PSc 11]
- Australian Research Council [FT140100135] Funding Source: Australian Research Council
Half-metallicity (HM) offers great potential for engineering spintronic applications, yet only few magnetic materials present metallicity in just one spin channel. In addition, most HM systems become magnetically disordered at temperatures well below ambient conditions, which further hinders the development of spin-based electronic devices. Here, we use first-principles methods based on density functional theory (DFT) to investigate the electronic, magnetic, structural, mixing, and vibrational properties of 90 XYZ half-Heusler (HH) alloys (X = Li, Na, K, Rb, Cs; Y = V, Nb, Ta; Z= Si, Ge, Sn, S, Se, Te). We disclose a total of 28 new HH compounds that are ferromagnetic, vibrationally stable, and HM, with semiconductor band gaps in the range of 1-4 eV and HM band gaps of 0.2-0.8 eV. By performing Monte Carlo simulations of a spin Heisenberg model fitted to DFT energies, we estimate the Curie temperature, T-C, of each HM compound. We find that 17 HH HM remain magnetically ordered at and above room temperature, namely, 300 <= T-C <= 450 K, with total magnetic moments of 2 and 4 mu(B). A further materials sieve based on zero-temperature mixing energies let us to conclude 5 overall promising HH HM that remain magnetically ordered at and above room temperature: NaVSi, RbVTe, CsVS, CsVSe, and RbNbTe. We also predict 2 semiconductor materials that are ferromagnetic at ambient conditions: LiVSi and LiVGe. (C) 2019 The Chinese Ceramic Society. Production and hosting by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据