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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Electronic structure of KTiOAsO_4: A comparative study by the full potential linearized augmented plane wave method, X-ray emission spectroscopy and X-ray photoelectron spectroscopy
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Electronic structure of KTiOAsO_4: A comparative study by the full potential linearized augmented plane wave method, X-ray emission spectroscopy and X-ray photoelectron spectroscopy

机译：KTiOAsO_4的电子结构：全电位线性化增强平面波方法，X射线发射光谱和X射线光电子能谱的比较研究

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摘要

First-principles self-consistent band-structure calculations of potassium titanyl arsenate, KTiOAsO_4 (KTA), have been made using the full potential linearized augmented plane wave (FP-LAPW) method. Total and partial densities of states of the constituent atoms of KTA have been derived. The results obtained show that the valence band of KTA is dominated by contributions of the 0 2p-like states, while the Ti 3d-like states are the main contributors into the conduction band of the compound. Additionally, the FP-LAPW calculations have revealed that potassium atoms are highly ionized in KTA. In the present work, the X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) methods were also employed to investigate experimentally the electronic structure of potassium titanyl arsenate. For the mentioned compound, the XES K Ll, Ti L alpha, As K beta_2 and O K alpha bands reflecting the valence K s-, Ti s,d-, As p- and 0 p-like states, respectively, were derived and compared on a common energy scale with the XPS valence-band spectrum. A rather good agreement of the experimental XES and XPS results and the theoretical FP-LAPW data for electronic properties of KTA has been obtained in the present paper.
机译：使用全电势线性化增强平面波（FP-LAPW）方法进行了砷化钛氧钛酸钾KTiOAsO_4（KTA）的第一性原理自洽带结构计算。已经得出了KTA组成原子的状态的总密度和部分密度。所得结果表明，KTA的价带主要受0 2p样态的贡献，而Ti 3d样态是该化合物导带的主要贡献者。另外，FP-LAPW计算表明钾原子在KTA中高度离子化。在目前的工作中，还采用了X射线发射光谱（XES）和X射线光电子能谱（XPS）方法来实验研究砷酸钛氧基钾的电子结构。对于所提及的化合物，推导并比较了分别反映化合价K s-，Ti s，d-，As p和0 p态的XES K L1，Ti L alpha，As K beta_2和OK alpha带。与XPS价带谱在一个共同的能量尺度上。本文已经获得了实验XES和XPS结果与KTA电子性能的理论FP-LAPW数据的相当好的一致性。

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