Theoretical Calculation of Electronic Structure and Chemical Bonding in Tetragonal Phase KNbO<sub>3</sub>-Reference-Cited by-同舟云学术

Theoretical Calculation of Electronic Structure and Chemical Bonding in Tetragonal Phase KNbO₃

Published:2013-06 Issue: Volume:709 Page:80-83
ISSN:1662-8985
Container-title:Advanced Materials Research
language:
Short-container-title:AMR

Author:

Wu Xin Yan¹,Xiong Wei²

Affiliation:

1. Qingdao University

2. Hubei Institute of Engineering

Abstract

Electronic structure and chemical bonding in tetragonal KNbO3 have been studied by first-principles calculations. The band gap is indirect and a value of 1.64 eV was determined. Chemical bonding feature shows that a significant hybridization between Nb 4d and O 2p states. The bonding between K and NbO3 is mainly ionic nature while covalent nature was confirmed between Nb and O.

Publisher

Trans Tech Publications, Ltd.

Subject

General Engineering

Link

https://www.scientific.net/AMR.709.80.pdf

Reference21 articles.

1. Zgonik M, Schlesser R, Biaggio I, Voit E, Tscherry J, Gunter P, J. Appl. Phys. 74 (1993) 1287.

2. Popoola O O, Kriven W M, Philos. Mag. Lett. 75 (1997) 1.

3. C. Z. Wang, R. Yu, H. Krakauer, Phys. Rev. B. 54 (1996) 11161.

4. W. Zhong, R.D. King-Smith, D. Vanderbilt, Phys. Rev. Lett. 72 (1994) 3618.

5. L. Fu, E. Yaschenko, L. Resca, et al., Solid. State. Commun. 112 (1999) 465.

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Pressure-induced physical properties of KNbO3 using first-principles calculations for photocatalytic application;Solid State Communications;2024-04

2. Optical Properties of the Oxygen Vacancy in KNbO3 Crystal;Journal of Electronic Materials;2020-01-02