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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 709Theoretical Calculation of Electronic Structure...

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

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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.

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Advances in Applied Science, Engineering and Technology

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Periodical:

Advanced Materials Research (Volume 709)

Pages:

80-83

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.709.80

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Online since:

June 2013

Authors:

Xin Yan Wu, Wei Xiong

Keywords:

Chemical Bonding, Electronic Structure, KNbO₃, Tetragonal Phase

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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