W原子薄片磁性的第一原理计算

The First-principles Calculation of the Magnetism of W Atomic Sheet

应用基于密度泛函理论的第一原理方法,对单原子层的W原子薄片的磁性进行了计算.结果表明:稳定的W原子单层没有磁性,但是在晶格被拉伸的情况下会出现磁性.晶格被拉伸时,反铁磁结构比铁磁结构更早出现磁性,正方结构比斜方结构更快出现磁性.不管是铁磁,反铁磁的平面结构,平面近六角结构最为稳定;反铁磁结构比铁磁结构更加稳定.

The magnetic properties of two-dimensional W atomic sheets are calculated by employing the first-principles method based on the spin-polarized density functional theory. The results show that the W atomic sheets with equilibrium lattice constants are nonmagnetic, however, the system can exhibit magnetism when the lattice of the W atomic sheets are elongated; When the lattices are elongated,the magnetism appears earlier in the anti-ferromagnetism structures than in the ferromagnetism ones, and more quickly in the square structure than in the centered rectangular one. Under all the magnetic structures studied, the near-hexagonal structure is always the most stable structure,and the anti-ferromagnetism is always more stable than ferromagnetism.