而基于密度泛函理论[8](density functional theory,DFT) 的第一性原理计算展现出无可比拟的优势.但是,采用一般的交换关联泛函[9]计算单层CrI3的电子结构出现了很多矛盾的地方.例如,Wu等[10]利用含强关联修正的广义梯度近似方法(generalized gradient approximation add on-site repulsionU,GGA+U...
The electronic structure calculations were performed using density functional theory (DFT) [30,31] within the GGA PBE [32,33] exchange functional and Hubbard correction (GGA + U) [34,35] in the form realized in Vienna Ab-initio Simulation Package (VASP) [36,37]. The parameters U = 2.9 ...
DFTStrain effectBand gap engineeringIn this paper, structural and electronic properties of CrI3 magnetic nanotubes (NTs) are studied using density functional theory. Both armchair and zigzag CrI3 nanotubes demonstrate a high correlation in strain energy between each other independently on accounting the...
The density functional theory (DFT) calculated atomic displacements associated with these modes are shown in Supplementary Table 1. Two modes appear below Tc in the xy configuration at 77 cm−1 (9.5 meV) and 126 cm−1 (15.6 meV), labeled P1 and P2 in Fig. 1b, ...
Chromium tri-iodide (CrI3) is a prototypical ferromagnetic van der Waals insulator with its genuinely two-dimensional (2D) long-range magnetic order below 45 K demonstrated recently. The underlying magnetic anisotropy has not been completely understoo
lattice parameters area = b = 7.08 Å, which are mostly consistent with the previous DFT results44,45but slightly overestimated compared with the experimental results46and the calculation results without GGA + U47because the Coulomb interaction U can enlarge the lattice parameters....
lattice parameters area = b = 7.08 Å, which are mostly consistent with the previous DFT results44,45but slightly overestimated compared with the experimental results46and the calculation results without GGA + U47because the Coulomb interaction U can enlarge the lattice parameters....