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Magnetism of a free-standing W monoatomic sheet

机译:独立的W单原子片的磁性

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The magnetism of a free-standing tungsten monoatomic sheet under different magnetization states has been studied by using the first-principles method based on the density functional theory. The results show that W atomic sheet at the equilibrium state is not magnetized. However, ferromagnetic or antiferromagnetic state can appear in the sheet when the lattice is elongated, moreover, the magnetism appears earlier and increases more stably and smoothly in the antiferromagnetic states than the ferro-magnetic one. The antiferromagnetic states are always more stable than the ferromagnetic ones under the same lattice parameter. The most stable W atomic sheet among all the structures studied is a near-hexagonal plane structure, due to the Jahn-Teller effect. All the magnetic states studied are shown to be metallic. The electronic structure properties of various magnetic plane structures are presented, with the effect of spin-orbit coupling included.
机译:通过基于密度泛函理论的第一性原理研究了独立钨单原子片在不同磁化状态下的磁性。结果表明,处于平衡状态的W原子片没有被磁化。然而,当晶格被拉长时,片材中会出现铁磁性或反铁磁性状态,此外,磁性比铁磁性状态更早出现并且在反铁磁性状态下更稳定和平滑地增加。在相同晶格参数下,反铁磁态总是比铁磁态更稳定。在所有研究的结构中,由于Jahn-Teller效应,最稳定的W原子片是接近六边形的平面结构。所有研究的磁态都显示为金属。介绍了各种磁性平面结构的电子结构特性,并包括了自旋轨道耦合的影响。

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