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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >First-Principles Study of Intrinsic Point Defects and Optical Properties of SmNiO3
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First-Principles Study of Intrinsic Point Defects and Optical Properties of SmNiO3

机译：第一原理研究SMNIO3的内在点缺陷和光学性质

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摘要

Defects are closely related to the optical properties and metal-to-insulator phase transition in SmNiO_(3) (SNO) and therefore play an important role in their applications. In this paper, the intrinsic point defects were studied in both stoichiometric and nonstoichiometric SNO by first-principles calculations. In stoichiometric SNO, the Schottky defects composed of nominally charged Sm, Ni, and O vacancies are the most stable existence. In nonstoichiometric SNO, excess Sm_(2)O_(3) (or Sm) creates the formation of O vacancies and Ni vacancies and Sm_(Ni) antisite defects, while Ni_(Sm) antisite defects form in an excess Ni_(2)O_(3) (or Ni and NiO) environment. Oxygen vacancies affect electronic structures by introducing additional electrons, leading to the formation of an occupied Ni–O state in SNO. Moreover, the calculations of optical properties show that the O vacancies increase the transmittance in the visible light region, while the Ni interstitials decrease transmittance within visible light and infrared light regions. This work provides a coherent picture of native point defects and optical properties in SNO, which have implications for the current experimental work on rare-earth nickelates compounds.
机译：缺陷与SmNiO_3（SNO）的光学性质和金属-绝缘体相变密切相关，因此在其应用中起着重要作用。本文用第一性原理计算研究了化学计量比和非化学计量比SNO中的本征点缺陷。在化学计量SNO中，由名义上带电的Sm、Ni和O空位组成的肖特基缺陷是最稳定的存在。在非化学计量SNO中，过量Sm_2）O_3（或Sm）会形成O空位、Ni空位和Sm_Ni反位错缺陷，而过量Ni_2）O_3（或Ni和NiO）环境中会形成Ni_Sm反位错缺陷。氧空位通过引入额外的电子来影响电子结构，从而在SNO中形成被占据的Ni–O态。此外，光学性质的计算表明，O空位增加了可见光区域的透射率，而Ni填隙降低了可见光和红外光区域的透射率。这项工作为SNO中的本征点缺陷和光学性质提供了一幅连贯的图像，这对当前稀土镍酸盐化合物的实验工作具有指导意义。

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