Electronic, magnetic, and thermodynamic properties of rhombohedral Dysprosium Manganite and discussions of effects of uniform strain, spin-orbit coupling, hole and electron doping on its electronic structures

• Published in: Journal of solid state chemistry 2019-08, Vol.276, p.352-360
• Main Authors: Wang, Xiaotian, Cheng, Zhenxiang, Khachai, Houari, Khenata, R., Yang, Tie
• Format: Article
• Language: English
• Subjects: DFT; Dirac half-metal; Electronic structures; Perovskite oxides; Spintronics
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2019.05.030

In recent years, the search for new Dirac half-metallic materials has been one of the hotspots in the field of spintronics because they have very good physical properties, such as massless Dirac fermions and full spin polarization. In this study, using density function theory combined with the quasi-harmonic Debye model, we show that perovskite-type dysprosium manganite is a novel half metal with multiple Dirac cones. A detailed study of the electronic, magnetic, and thermodynamic properties of DyMnO3 was carried out. Furthermore, the effects of uniform strain, the on-site Coulomb interaction U, spin-orbit coupling, and hole and electron doping on the multiple Dirac cones and full spin polarization were investigated. We should point out that such a spin-polarized Dirac material is rare among perovskite-type compounds. Hence, we hope that, through this work, this kind of material will receive more extensive attention in future studies. In this study, using density function theory combined with the quasi-harmonic Debye model, we show that perovskite-type dysprosium manganite is a novel half metal with multiple Dirac cones. Moreover, in order to test whether the material has a long spin coherence length, we studied the effect of SOC on the band structure. [Display omitted]