Xian-Kai Fu, Wan-Qi Chen, Zhong-Sheng Jiang, Bo Yang, Xiang Zhao, Liang Zuo. First-principles investigation on elastic, electronic, and optical properties of Ti3O5 [J]. Acta Physica Sinica, 2019, 68(20): 207301-1
- Acta Physica Sinica
- Vol. 68, Issue 20, 207301-1 (2019)
Fig. 1. Crystal structures of (a) λ -Ti3O5 and (b) β -Ti3O5.
(a) λ -Ti3O5和(b) β -Ti3O5的晶体结构
Fig. 2. The band gap of β -Ti3O5 calculated by LSDA as a function of U values.
LSDA泛函计算得到的β -Ti3O5的禁带宽度随U 值的变化
Fig. 3. The calculated (a) band structure and (b) total density of states of λ -Ti3O5; the calculated (c) band structure and (d) total density of states of β -Ti3O5.
λ -Ti3O5的(a)能带结构和(b)态密度以及β -Ti3O5的(c)能带结构和(d)态密度
Fig. 4. The partial density of states for (a) λ -Ti3O5 and (b) β -Ti3O5.
(a) λ -Ti3O5和(b) β -Ti3O5 的分态密度
Fig. 5. The calculated charge density differences of (010) plane for (a) λ -Ti3O5 and (b) β -Ti3O5.
(a) λ -Ti3O5和(b) β -Ti3O5的(010)晶面上的差分电荷密度
Fig. 6. The calculated absorption spectra and reflection coefficients of λ -Ti3O5 and β -Ti3O5.
λ -Ti3O5和β -Ti3O5的光吸收以及反射率谱图
Fig. 7. The band structures near the Fermi level of (a) λ -Ti3O5 and (b) β -Ti3O5.
(a) λ -Ti3O5和(b) β -Ti3O5费米能级附近的能带结构
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Table 1.
Calculated lattice parameters.
计算得到的晶格常数
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Table 2.
Calculated elastic constants (Cij in GPa).
计算得到的弹性常数(单位为GPa)
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Table 3.
Calculated bulk modulus (BH, in GPa), shear modulus (GH, in GPa), Young's modulus (YH, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(BH, GPa), 剪切模量(GH, GPa), 杨氏模量(YH, GPa)和泊松比(ν)
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