Elastic, electronic and optical properties of cotunnite TiO₂ from first principles calculations

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• 作者：Tariq Mahmood ; Chuanbao Cao ; Faheem K. Butt ; Haibo Jin ; Zahid Usman ; Waheed S. Khan ; Zulfiqar Ali ; Muhammad Tahir ; Faryal Idrees ; Maqsood Ahmed
• 关键词：DFT ; Bandgap ; Elastic constants ; Anisotropy factor ; Debye temperature ; Dielectric constant
• 刊名：Physica B
• 出版年：2012
• 出版时间：15 November, 2012
• 年：2012
• 卷：407
• 期：22
• 页码：4495-4501
• 全文大小：1088 K

文摘

The ultrasoft pseudopotential technique is used to explore the elastic, electronic and optical properties of cotunnite TiO₂ using LDA and GGA proposed by Perdew Wang (PW91), Perdew-Burke-Ernzerhof (PBE) functional as defined by Wu and Cohen (PBEWC) and PBE functional for solids (PBESOL). The calculated elastic constants bulk modulus, shear modulus and Young¡¯s modulus are in agreement with the previous theoretical reports. From our investigated shear anisotropy factors (A₁, A₂, and A₃), we infer that cotunnite TiO₂ is strong anisotropy in case of A₁ and A₂ and less anisotropy in case of A₃. The value of mean sound speed and Debye temperature are calculated using the obtained values of elastic moduli. The calculated structural parameters are in accord with the reported experiment and theoretical results. Our obtained values of direct bandgaps show an improvement over the other previous theoretical reports. The values of the dielectric constant (¦Å₁(¦Ø)) of cotunnite TiO₂ calculated within LDA and GGA approximations are 7.655 (LDA (CA-PZ)), 7.578 (GGA (PW91)), 7.685 (GGA (WC)) and 7.655 (GGA (PBESOL)), which are slightly higher than the experimental values of rutile (6.69) and anatase (6.55) polymorphs. The obtained values of the refractive index are consistent with rutile TiO₂ and higher than anatase phase. The investigated imaginary part of dielectric constant and absorption spectrum reflect that the cotunnite TiO₂ is a weak photocatalytic material as compared to anatase and similar to rutile phases.