First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-04-16 DOI:10.1088/1674-1056/ad3ef6

XiaoTong Pan, Hao Wang, Lei Liu, Xiang-Rong Chen, Hua Y. Geng

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Abstract

Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R3 phase. In this study, we systematically investigate the magnetism, structural phase transition and electronic properties of MTO under high pressure through first-principles calculations. Both R3 and P21/n phases of MTO are antiferromagnetic at zero temperature. The R3 phase transforms to the P21/n phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT+U and G0W0, the calculated band gap of R3 phase at zero pressure is very close to the experimental values, while that of the P21/n phase is significantly overestimated. The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P21/n phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the R3 phase to the P21/n phase is accompanied by a slight reduction in the band gap.

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高压下多铁性氧化物 Mn3TeO6 结构和电子特性的第一性原理研究

实验发现 Mn3TeO6（MTO）在高压下采用 P21/n 结构，其带隙明显小于大气中的 R3 相。在本研究中，我们通过第一性原理计算系统地研究了 MTO 在高压下的磁性、结构相变和电子特性。MTO 的 R3 相和 P21/n 相在零温下都是反铁磁性的。R3 相在 7.58 GPa 时转变为 P21/n 相，并伴随着相当大的体积塌缩，约为 6.47%。采用 DFT+U 和 G0W0 相结合的精确方法，R3 相在零压下的计算带隙与实验值非常接近，而 P21/n 相的计算带隙则被明显高估。造成这种差异的主要原因是实验研究错误地使用了间接带隙的 Kubelka-Munk 图而不是直接带隙的 Kubelka-Munk 图来获得 P21/n 相的带隙。此外，我们的研究还发现，从 R3 相过渡到 P21/n 相时，带隙略有减小。

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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.