First-Principles Calculation and X-ray Photoelectron Spectroscopy of Rutile-Like Transition Metal Oxides TiO2 and MoO2

IF 0.8 Q3 Engineering Nanotechnologies in Russia Pub Date : 2024-09-10 DOI:10.1134/S2635167623601298

M. D. Manyakin, S. I. Kurganskii, N. I. Boikov, I. S. Kakuliia, S. V. Kannykin, O. A. Chuvenkova, R. G. Chumakov, A. M. Lebedev, S. Yu. Turishchev

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Abstract

The results of studying the electronic structure of transition-metal oxides TiO₂ and MoO₂ with a rutile-type crystal structure are presented. The electronic structure is studied theoretically within the framework of the linearized augmented-plane-wave method using the Wien2k software package. The band structure, and the total and partial densities of electronic states are calculated. Based on the filling of energy bands with electrons, an explanation is given for the different types of electrical conductivity of TiO₂ and MoO₂. The valence band and subvalent states of commercial TiO₂ and MoO₂ samples in the form of powders at two different excitation energies of 120 and 1486.6 eV are studied using X-ray photoelectron spectroscopy. Based on calculations, the observed features of the structure of the experimentally recorded spectra are interpreted.

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类金红石过渡金属氧化物 TiO2 和 MoO2 的第一原理计算和 X 射线光电子能谱分析

本文介绍了对具有金红石型晶体结构的过渡金属氧化物 TiO2 和 MoO2 的电子结构的研究结果。在线性化增强平面波方法的框架内，使用 Wien2k 软件包对电子结构进行了理论研究。计算了能带结构以及电子态的总密度和部分密度。根据电子对能带的填充，解释了二氧化钛和二氧化钼不同类型的导电性。利用 X 射线光电子能谱对粉末形式的商用二氧化钛和二氧化钼样品在 120 和 1486.6 eV 两种不同激发能量下的价带和亚价态进行了研究。在计算的基础上，对实验记录光谱的结构特征进行了解释。

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来源期刊

Nanotechnologies in Russia NANOSCIENCE & NANOTECHNOLOGY-

CiteScore

1.20

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0.00%

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期刊介绍： Nanobiotechnology Reports publishes interdisciplinary research articles on fundamental aspects of the structure and properties of nanoscale objects and nanomaterials, polymeric and bioorganic molecules, and supramolecular and biohybrid complexes, as well as articles that discuss technologies for their preparation and processing, and practical implementation of products, devices, and nature-like systems based on them. The journal publishes original articles and reviews that meet the highest scientific quality standards in the following areas of science and technology studies: self-organizing structures and nanoassemblies; nanostructures, including nanotubes; functional and structural nanomaterials; polymeric, bioorganic, and hybrid nanomaterials; devices and products based on nanomaterials and nanotechnology; nanobiology and genetics, and omics technologies; nanobiomedicine and nanopharmaceutics; nanoelectronics and neuromorphic computing systems; neurocognitive systems and technologies; nanophotonics; natural science methods in a study of cultural heritage items; metrology, standardization, and monitoring in nanotechnology.