Ye-Hua Li, Zhi-Qiang Fan, Zhen-Hua Zhang. Magneto-electronic properties of InSe nanoribbons terminated with non-metallic atoms and its strain modulation [J]. Acta Physica Sinica, 2019, 68(19): 198503-1
- Acta Physica Sinica
- Vol. 68, Issue 19, 198503-1 (2019)
Fig. 1. (a) Top and side views of monolayer InSe. Tailoring monolayer InSe along X -axis direction to achieve zigzag InSe nanoribbons, denoted by a pale green filled area; (b) top and side views of H-ZN(7)-X . The red dotted box represents a unit cell.
(a) InSe单层的顶视图(上图)和侧视图(下图).沿着X 方向裁剪InSe单层可以得到锯齿型InSe纳米带, 图中淡绿色填充区域表示; (b) H-ZN(7)-X 的顶视图(左图)和侧视图(右图). 红色的虚线框表示计算的单胞
Fig. 2. BOMD simulations for examining thermal stability of the H-ZN(7)-X . The small deformations occur at 500 K for H-ZN(7)-B and 600 K for other ribbons after 8 ps of simulation, but no edge reconstruction is observed.
使用BOMD模拟检测H-ZN(7)-X 的热稳定性. 在8 ps模拟后, 对于H-ZN(7)-H, H-ZN(7)-N, H-ZN(7)-F, H-ZN(7)-P和H-ZN(7)-Cl, 在600 K时出现小变形, 对于H-ZN(7)-B在500 K处出现小变形, 但是没有观察到边缘重构
Fig. 3. (a)−(f) Correspond to the band structure (BS), density of the state (DOS), and projected density of the state (PDOS) of H-ZN(7)-H, H-ZN(7)-B, H-ZN(7)-N, H-ZN(7)-P, H-ZN(7)-F, and H-ZN(7)-Cl, respectively; (g) the partial charge density distribution corresponds to subbandsa 1 (a 2) labeled in figures (a)−(f), respectively. The isosurface value is set as 0.05|e |Å–3.
(a)−(f)分别为H-ZN(7)-H, H-ZN(7)-B, H-ZN(7)-N, H-ZN(7)-P, H-ZN(7)-F, 和H-ZN(7)-Cl在NM (无磁)态下的的能带结构(BS)、态密度(DOS)和最外边缘Se (In)原子的投影态密度(PDOS); (g)费米能级附近能带a 1 (a 2)相对应的部分电荷密度分布. 等值面设置为0.05|e |Å–3.
Fig. 4. The isosurface plots for the spin polarized density. The isosurface value is 0.005|e |/Å3: (a) H-ZN(7)-H; (b) H-ZN(7)-B; (c) H-ZN(7)-N; (d) H-ZN(7)-P; (e) H-ZN(7)-F; (f) H-ZN(7)-Cl
自旋极化电荷密度等值面图, 等值面取为 ± 0.005|e |/Å3 (a) H-ZN(7)-H; (b) H-ZN(7)-B; (c) H-ZN(7)-N; (d) H-ZN(7)-P; (e) H-ZN(7)-F; (f) H-ZN(7)-Cl
Fig. 5. (a)−(d) Correspond to the band structure (BS), density of the state (DOS), and projected density of the state (PDOS) of H-ZN(7)-H, H-ZN(7)-N, H-ZN(7)-F and H-ZN(7)-Cl in the FM state.(a)−(d)分别为H-ZN(7)-H, H-ZN(7)-N, H-ZN(7)-F和H-ZN(7)-Cl在FM态下的的能带结(BS)态密度(DOS)和投影态密度(PDOS)
Fig. 6. (a) The evolution of spin polarization efficiency (SP) at the Fermi level and the strain energy versus strain; (b) the magnetic moment (M ) and magnetized energy(E M ) in one unit cell versus strain; (c) the spin polarized density and (d) the band structure at several typical strains. The isosurface value is set as 0.005|e |Å–3.
(a)拉伸总能和费米能级处自旋极化率随拉伸形变的变化; (b)磁矩及磁化能随拉伸形变的变化; (c), (d)几个典型形变0%, 14%, 20%下的自旋极化电荷密度和能带变化. 等值面被设为 ± 0.005|e |/Å3
Fig. 7. (a) the bond length versus strain; (b)−(d) the p-orbital PDOS of In atoms at the lower edge (InL) and adjacent Se atoms (SeL) upon the the effect changes with strain at ε = 0%, 5%, and 16%, respectively.
(a)边缘键长随拉伸形变的变化; (b)−(d)几个典型形变0%, 14%, 20%下的p轨道的态密度(DOS) T-p和投影态密度(PDOS)
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Table 1.
The formation energy (EFE) (unit: eV/atom) of H-ZN (7)-X and the bond length or space position between the two related atoms (unit: Å).
H-ZN(7)-X的形成能(EFE) (单位: eV/原子)和键长或两相关原子间的空间位置(单位: Å)
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Table 2.
The structural parameters of H-ZN(7)-X in the FM state. M represents the net magnetic moment of unit cell, µ(InL), µ(SeL) and µ(X) represent the net magnetic moment of lower (L) edge In, Se and X atoms, respectively(unit: μB/unit cell). EM represent the magnetized energy (unit: meV/unit cell) and SP is the spin polarization efficiency at the Fermi level.
H-ZN(7)-X在铁磁态(FM)的结构参数. M, µ(InL), µ(SeL), µ(X)分别为总磁矩和下边缘In, Se和X的磁矩(单位: μB/单胞). EM和SP分别是磁化能(单位: meV/单胞)与费米能级处的自旋极化率
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