<trans-title xml:lang="en">First-principles investigation on elastic, electronic, and optical properties of Ti<sub>3</sub>O<sub>5</sub></trans-title>

Xian-Kai Fu; Wan-Qi Chen; Zhong-Sheng Jiang; Bo Yang; Xiang Zhao; Liang Zuo

doi:10.7498/aps.68.20190664

Acta Physica Sinica, Volume. 68, Issue 20, 207301-1(2019)

First-principles investigation on elastic, electronic, and optical properties of Ti₃O₅

Xian-Kai Fu, Wan-Qi Chen, Zhong-Sheng Jiang, Bo Yang, Xiang Zhao, and Liang Zuo^*

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Figures & Tables(10)

Fig. 1. Crystal structures of (a) λ-Ti₃O₅ and (b) β-Ti₃O₅. (a) λ-Ti₃O₅和(b) β-Ti₃O₅的晶体结构

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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

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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

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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

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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

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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

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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 1.
Calculated lattice parameters.
计算得到的晶格常数

		a/Å	b/Å	c/Å	Ref.
λ-Ti₃O₅	exp.	9.84	3.79	9.99	[6]
		9.84	3.79	9.97	[6]
		9.83	3.79	9.97	[18]
	LSDA + U	10.02	3.90	10.15
	GGA-PBE + U	10.23	3.96	10.39
	GGA-91 + U	10.22	3.95	10.38
	GGA-PS + U	10.22	3.96	10.38
	GGA-RP + U	10.32	3.98	10.49
β-Ti₃O₅	exp.	9.75	3.80	9.44	[19]
	exp.	9.75	3.80	9.44	[18]
	LSDA + U	9.92	3.94	9.67
	GGA-PBE + U	10.37	4.03	9.79
	GGA-91 + U	10.35	4.03	9.79
	GGA-PS + U	10.25	4.00	9.66
	GGA-RP + U	10.45	4.06	9.90

Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)
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Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)
C₁₁ C₂₂ C₃₃ C₄₄ C₅₅ C₆₆ C₁₂ C₁₃ C₁₅ C₂₅ C₃₅ C₄₆ C₂₃
λ-Ti₃O₅ 262.7 342.5 283.2 56.3 87.7 25.5 142.8 109.2 –20.4 –9.4 0.3 –2.0 113.9
β-Ti₃O₅ 207.4 428.1 334.5 50.0 93.0 10.6 114.8 101.6 –4.5 4.6 30.8 –8.7 94.6

Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)
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Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)
B_H G_H Y_H ν B_H/G_H
λ-Ti₃O₅ 210.8 63.4 173.0 0.36 3.32
β-Ti₃O₅ 187.4 52.8 144.8 0.37 3.54

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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

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Paper Information

Received: May. 4, 2019

Accepted: --

Published Online: Sep. 17, 2020

The Author Email:

DOI:10.7498/aps.68.20190664

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1.
Calculated lattice parameters.
计算得到的晶格常数

Table 1.
Calculated lattice parameters.
计算得到的晶格常数

Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)

Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)

Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)

Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)

Table 1. Calculated lattice parameters.计算得到的晶格常数

Table 1. Calculated lattice parameters.计算得到的晶格常数

Table 2. Calculated elastic constants (Cij in GPa). 计算得到的弹性常数(单位为GPa)

Table 2. Calculated elastic constants (Cij in GPa). 计算得到的弹性常数(单位为GPa)

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)

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)

Table 1.
Calculated lattice parameters.
计算得到的晶格常数

Table 1.
Calculated lattice parameters.
计算得到的晶格常数

Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)

Table 2.
Calculated elastic constants (C_ij in GPa).
计算得到的弹性常数(单位为GPa)

Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)

Table 3.
Calculated bulk modulus (B_H, in GPa), shear modulus (G_H, in GPa), Young's modulus (Y_H, in GPa) and Poisson's ratio (ν).
计算得到的体积模量(B_H, GPa), 剪切模量(G_H, GPa), 杨氏模量(Y_H, GPa)和泊松比(ν)