An XAFS Study on the Electronic Structure Study of the Boron Substituted CuFeO2

Abstract

CuFeO2 is a well known antiferromagnetic material due to its geometrically frustrated antiferromagnetic (AFM) [TN=11K] character. Besides, delafossite CuFeO2oxide crystal is known to be under the influence of oxygen nonstoichiometry as a result of the change in cation valence bands. In this study, boron atoms were substituted in the Fe coordination and the electronic response on irons valence band is probed. Also, the possible influence of boron substitution on the electrical properties via the photoelectrons’ mean free path is investigated. Due to the high difference in the ionic radii of the host and substituted atoms, different crystal structure formation was expected. However, calculations showed that boron atoms tend to locate in Fe coordination and preferred to be part of the host crystal by bonding with the oxygen atoms. In addition, the presence of the light boron atoms was determined to weaken the scattering intensities which cause a longer mean free path for the photoelectrons which means better conductivity of the material.

Keywords

• Absorption
• XAFS
• Electronic Structure
• Crystal Structure

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