Electronic structure of KCa_2Nb_3O_(10) as envisaged by density functional theory and valence electron energy loss spectroscopy

Kulpreet Singh Virdi; Yaron Kauffmann; Christian Ziegler; Pirmin Ganter; Bettina V. Lotsch; Wayne D. Kaplan; Peter Blaha; Christina Scheu

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Electronic structure of KCa_2Nb_3O_(10) as envisaged by density functional theory and valence electron energy loss spectroscopy

机译：密度泛函理论和价电子能量损失谱所设想的KCa_2Nb_3O_（10）的电子结构

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KCa_2Nb_3O_(10) is a layered Dion-Jacobson-type perovskite important for a number of applications such as photocatalysis and as a building block for heteronanostructures. Despite this, some of its central electronic properties such as the band gap and dielectric function are not well understood. In this report we have attempted to determine the band gap and understand the electronic structure of KCa_2Nb_3O_(10) using density functional theory. Simultaneously, the band gap and loss function have been determined experimentally using valence electron energy loss spectroscopy. The theoretical results indicate that KCa_2Nb_3O_(10) is a direct band gap semiconductor with a sparse density of states close to the onset of the conduction band. The calculated band gap value of 3.1 eV is in excellent agreement with the 3.2 ± 0.1 eV measured experimentally. The loss functions computed and experimentally determined show good agreement up to 20 eV, but the theoretical peak positions at higher energy do not agree with the experimental electron energy loss spectrum. These transitions originate from K-3p, Ca-3p, and Nb-4p semicore states and their positions are not well described by Kohn-Sham eigenvalues. After a scissors shift of transitions due to these states by about 2.5 eV to higher energies we obtain good agreement with the experimental loss function and can thus explain the origin of all the features seen in the experimental electron energy loss spectrum.

机译：KCa_2Nb_3O_（10）是层状Dion-Jacobson型钙钛矿，对许多应用（例如光催化）和异质纳米结构的构建块都很重要。尽管如此，人们对它的某些中心电子性能（如带隙和介电功能）还没有很好的了解。在本报告中，我们尝试使用密度泛函理论确定能带隙并了解KCa_2Nb_3O_（10）的电子结构。同时，利用价电子能量损失谱通过实验确定了带隙和损失函数。理论结果表明，KCa_2Nb_3O_（10）是一种直接带隙半导体，其稀疏状态的密度接近导带的起点。计算出的3.1 eV的带隙值与实验测得的3.2±0.1 eV非常吻合。计算和实验确定的损耗函数在高达20 eV时显示出良好的一致性，但在较高能量下的理论峰位置与实验电子能量损耗谱图不一致。这些转变起源于K-3p，Ca-3p和Nb-4p半核态，Kohn-Sham特征值不能很好地描述它们的位置。经过这些状态的跃迁约2.5 eV到较高能量的跃迁后，我们获得了与实验损耗函数的良好一致性，因此可以解释实验电子能量损耗谱中所有特征的起源。

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来源
《Physical review》 |2013年第11期|115108.1-115108.9|共9页
作者
Kulpreet Singh Virdi; Yaron Kauffmann; Christian Ziegler; Pirmin Ganter; Bettina V. Lotsch; Wayne D. Kaplan; Peter Blaha; Christina Scheu;
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作者单位

Department of Chemistry, Ludwig-Maximilians-Universitaet Muenchen, Butenandtstrasse 11, Munich 81377, Germany;

Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa 32000, Israel;

Department of Chemistry, Ludwig-Maximilians-Universitaet Muenchen, Butenandtstrasse 11, Munich 81377, Germany Max Planck Institute for Solid State Research, Heisenbergstrasse 1, Stuttgart 70569, Germany;

Department of Chemistry, Ludwig-Maximilians-Universitaet Muenchen, Butenandtstrasse 11, Munich 81377, Germany;

Department of Chemistry, Ludwig-Maximilians-Universitaet Muenchen, Butenandtstrasse 11, Munich 81377, Germany Max Planck Institute for Solid State Research, Heisenbergstrasse 1, Stuttgart 70569, Germany;

Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa 32000, Israel;

Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria;

Department of Chemistry, Ludwig-Maximilians-Universitaet Muenchen, Butenandtstrasse 11, Munich 81377, Germany;

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permittivity (dielectric function); electron density of states and band structure of crystalline solids; density functional theory, local density approximation, gradient and other corrections; electron energy loss spectroscopy;

机译：介电常数（介电函数）;态固体的电子态密度和能带结构;密度泛函理论;局部密度近似;梯度和其他校正;电子能量损失谱;

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Electronic structure of KCa_2Nb_3O_(10) as envisaged by density functional theory and valence electron energy loss spectroscopy

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