Studies on the Electronic Structure and Bonding of EuB6 and Calculation of Its Optical Constants

Chem. J. Chinese Universities

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Studies on the Electronic Structure and Bonding of EuB₆ and Calculation of Its Optical Constants

JIANG Jun, BIAN Jiang, LI Le-Min*

Beijing National Laboratory of Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry & Molecular Engineering, Peking University, Beijing 100871, China

Received:2007-01-08 Revised:1900-01-01 Online:2007-11-10 Published:2007-11-10
Contact: LI Le-Min

Abstract

Abstract: The electronic structure of EuB₆ was studied by means of density functional method. The information of energy band structure and density of states were obtained with a higher accuracy. The bonding in EuB₆ solid was studied, and the characteristics of its energy band structure and semi-metallic property were clarified based on the analysis of the orbital interaction among atoms. The dielectric function, reflectivity, optical conductivity and energy-loss function spectra were calculated. The results are in good agreement with the experiments, showing the reliability of the electronic structure information obtained by energy band calculations.

Key words: EuB₆, Band structure, Dielectric function, Optical conductivity , Energy-loss function

CLC Number:

O641

TrendMD:

JIANG Jun, BIAN Jiang, LI Le-Min*. Studies on the Electronic Structure and Bonding of EuB₆ and Calculation of Its Optical Constants[J]. Chem. J. Chinese Universities, doi: .

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Studies on the Electronic Structure and Bonding of EuB₆ and Calculation of Its Optical Constants

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