2018年4月14日 · 以下是 CrI3 bulk 的 pdos (partial density of states) 图，是 PBE+vdw 的计算结果。 由于我们 POSCAR 里前六个原子是 I， 后两个原子是 Cr，故图像中 P_0 曲线对应的就是 I 原子的 dos，P_1 曲线对应的是 Cr 原子的 dos。

2024年6月1日 · Here, we construct the CrI3 /α-In 2 Se 3 vdWH and regulate its band structure, magnetism and optical absorption through external fields. The intrinsic vdWH possesses type-Ⅱ band alignment with 0.38 eV band gap. As a result of proximity effects and superexchange interaction, magnetism is induced in the α-In2 Se 3 layer.

2024年10月1日 · The PDOS near the Fermi level displays that the spin-α and spin-β VBM states are mainly derived from I-p orbitals, and the spin- α CBM state is principally contributed by Cr-d orbitals, while the spin-β CBM state is generated from the hybridization of Cr-d and I-p orbitals (see the right panel in Fig. 1 d).

... explore the effects of interlayer interactions on the electronic structure of CrI 3 layer, we plot the atomic projected density of states (PDOS) in Fig. 2. For comparison, we also depict...

2020年10月1日 · Recently, ferromagnetic order with out-of-plane easy axis in a monolayer of CrI 3 has been observed and reported, with a Curie temperature of 45 K. Here we study, using density functional theory (DFT) calculations, how hydrogen and oxygen adsorption affects the structural, electronic, and magnetic properties of a CrI 3 monolayer.

This is also reflected in the projected density of states (PDOS), as shown in Fig. 3-b, where the top of the valence band and bottom of the conduction band are formed mostly by spin-up p orbitals...

Recent fabrication of chromium triiodide (CrI3) monolayers has raised potential prospects of developing two-dimensional (2D) ferromagnetic materials for spintronic device applications....

2022年4月12日 · To begin with, we present the spectra of the band structure and partial density of states (PDOS) of the CrI 3 monolayer, as shown in figure 2. In figure 2 (a) one can find that the CrI 3 monolayer is manifested as an indirect semiconductor with its band gap about 1.13 eV.

2019年7月1日 · In this paper, we studied the edge configuration and size dependent electronic and magnetic properties of CrI 3 nanoribbons (NRs) and nanotubes (NTs) by using first-principles density functional calculations. Typical zigzag and armchair edge configurations were chosen for both ribbon and tube structures, with ribbon width ranging from 12 Å to 70 Å.

2021年12月2日 · The results indicate that the filtering effects of the two MTJs are different, which is explained by projected density of states (PDOS), the transmission spectrum, and band structures. The maximum tunneling magnetoresistance (TMR) ratio of the CrI 3 -based MTJ achieves 1357.11%, and the TMR ratio of the CrBr 3 -based MTJ has a greater maximum ...