First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

Nirpendra Singh,Udo Schwingenschlögl

doi:10.1016/j.cplett.2011.04.003

First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

Nirpendra Singh, Udo Schwingenschlögl

https://doi.org/10.1016/j.cplett.2011.04.003

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Journal: Chemical Physics Letters	Publication Date: Apr 5, 2011
Citations: 20

#Small Gap Semiconductor #Electronic Optical Properties + Show 8 more

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Abstract

We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42eV, which is in agreement with the experimental value of 0.452eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure.

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