Analysis of the structural and electronic properties of TiO2 under pressure using density functional theory and equation of state

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
Abhay P. Srivastava, Brijesh K. Pandey
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引用次数: 0

Abstract

Rutile Phase Titanium dioxide, or TiO2, has been the subject of substantial research due to its semiconductor properties, finding applications in areas such as photocatalysis, photovoltaics, and sensor technology. Here, we present a density functional theory analysis focused on the structural and electronic characteristics of rutile TiO2 as pressure is applied up to 12GPa. Our calculations are performed using the generalised gradient approximation and projector-augmented wave methods to optimise the lattice constants, calculate cohesive energies, and evaluate the effect of pressure on the band gap. The results generally indicate a consistent decline in lattice volume and an increase in bulk modulus, which we observed with increased pressure, as well as a narrowing of the band gap that can be attributed to intensified Ti-O interactions. What is particularly interesting is that our calculated data aligns well with both experimental data and theoretical values, all of which were obtained using the equation of state. In my opinion, this supports the notion that density functional theory is a reliable method for predicting the behaviour of materials under compression. This study provides a deeper understanding of how pressure affects TiO2, which is crucial for high-pressure applications and device engineering.
利用密度泛函理论和状态方程分析了TiO2在压力下的结构和电子性能
由于其半导体特性,金红石相二氧化钛(TiO2)一直是大量研究的主题,在光催化、光伏和传感器技术等领域得到了应用。本文采用密度泛函理论分析了金红石型TiO2在12GPa压力下的结构和电子特性。我们的计算是使用广义梯度近似和投影增强波方法来优化晶格常数,计算内聚能,并评估压力对带隙的影响。结果表明,随着压力的增加,晶格体积持续下降,体积模量增加,并且由于Ti-O相互作用的增强,带隙缩小。特别有趣的是,我们的计算数据与实验数据和理论值都很吻合,这些数据都是用状态方程得到的。在我看来,这支持了密度泛函理论是预测材料在压缩下行为的可靠方法的观点。该研究提供了对压力如何影响TiO2的更深入了解,这对于高压应用和设备工程至关重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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