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

Handle URI:
http://hdl.handle.net/10754/561764
Title:
First principles electronic structure and optical properties of the Zintl compound Eu3In2P4
Authors:
Singh, Nirpendra ( 0000-0001-8043-0403 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
May-2011
DOI:
10.1016/j.cplett.2011.04.003
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorSingh, Nirpendraen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:04:05Zen
dc.date.available2015-08-03T09:04:05Zen
dc.date.issued2011-05en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.04.003en
dc.identifier.urihttp://hdl.handle.net/10754/561764en
dc.description.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.en
dc.publisherElsevier BVen
dc.titleFirst principles electronic structure and optical properties of the Zintl compound Eu3In2P4en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
kaust.authorSingh, Nirpendraen
kaust.authorSchwingenschlögl, Udoen
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