二维MAX $_3$过渡金属硫族化合物的载流子和应变可调内禀磁性
Carrier and strain tunable intrinsic magnetism in two-dimensional MAX$_3$ transition metal chalcogenides
摘要：
采用密度泛函理论研究了二维MAX $_3$（M= V，Cr，Mn，Fe，Co，Ni; A= Si，Ge，Sn，X= S，Se，Te）过渡金属三硫族化合物的磁序与载流子密度和应变的关系.我们的{ \em ab initio}计算表明，这类化合物包括宽禁带和窄禁带半导体以及金属和半金属，并且这些化合物中的大多数是磁性的。虽然反铁磁顺序是最常见的，但预测铁磁性在MSiSe $_3$（M= Mn、Ni）中，在MSiTe $_3$（M= V、Ni）中，在MnGeSe $_3$中，在MGeTe $_3$（M=Cr、Mn、Ni）中，在FeSnS $_3$中，以及在MSnTe $_3$（M= V、Mn、Fe）中。在这些化合物中，CrGeTe $_3$和VSnTe $_3$是铁磁半导体。我们的计算表明，反铁磁和铁磁顺序之间的竞争可以大大改变应变工程，并在半导体的情况下，也通过门控。相关的临界温度可以通过载流子掺杂和应变而显著提高。
英文摘要：
We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX$_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our {\em ab initio} calculations show that this class of compounds includes wide and narrow gap semiconductors and metals and half-metals, and that most of these compounds are magnetic. Although antiferromagnetic order is most common, ferromagnetism is predicted in MSiSe$_3$ for M= Mn, Ni, in MSiTe$_3$ for M= V, Ni, in MnGeSe$_3$, in MGeTe$_3$ for M=Cr, Mn, Ni, in FeSnS$_3$, and in MSnTe$_3$ for M= V, Mn, Fe. Among these compounds CrGeTe$_3$ and VSnTe$_3$ are ferromagnetic semiconductors. Our calculations suggest that the competition between antiferromagnetic and ferromagnetic order can be substantially altered by strain engineering, and in the semiconductor case also by gating. The associated critical temperatures can be substantially enhanced by means of carrier doping and strains.
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