Iordanidou Konstantina, Houssa Michel, Persson Clas
Centre for Materials Science and Nanotechnology, Department of Physics, University of Oslo P.O. Box 1048 Blindern NO-0316 Oslo Norway
Department of Physics and Astronomy, University of Leuven B-3001 Leuven Belgium.
RSC Adv. 2020 Jan 3;10(2):952-957. doi: 10.1039/c9ra09756b. eCollection 2020 Jan 2.
Using first principles calculations based on density functional theory, we study the impact of hole doping on the magnetic and electronic properties of two dimensional PtS. Although 2D PtS is intrinsically non-magnetic, a stable ferromagnetic phase is found for a wide range of hole densities, owing to the so-called Stoner instabilities. Besides spontaneous magnetization, half-metallicity is additionally observed. The majority and minority spin states exhibit insulating and metallic nature, respectively, allowing a fully polarized spin transport in 2D PtS. Lastly, hole doping resulting from substitutional doping is investigated. For As-doped PtS shallow spin-polarized states close to the valence band edge are observed, and among all studied group-V dopants, As replacing S, is the most promising one to induce p-type conductivity and a subsequent ferromagnetic order in PtS.
基于密度泛函理论的第一性原理计算，我们研究了空穴掺杂对二维PtS的磁性和电子性质的影响。尽管二维PtS本质上是非磁性的，但由于所谓的斯托纳不稳定性，在很宽的空穴密度范围内发现了稳定的铁磁相。除了自发磁化外，还观察到了半金属性。多数和少数自旋态分别表现出绝缘和金属性质，这使得二维PtS中能够实现完全极化的自旋输运。最后，研究了由替代掺杂引起的空穴掺杂。对于As掺杂的PtS，观察到靠近价带边缘的浅自旋极化态，并且在所有研究的V族掺杂剂中，As替代S是在PtS中诱导p型导电性和随后的铁磁序最有前景的掺杂剂。
