First principles electronic structure and optical properties of the Zintl compound Eu3In2P4
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractWe have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In 2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. 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. © 2011 Elsevier B.V. All rights reserved.
JournalChemical Physics Letters