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

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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.

Original language	English (US)
Pages (from-to)	29-32
Number of pages	4
Journal	Chemical Physics Letters
Volume	508
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.04.003
State	Published - May 2011

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.04.003

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title = "First principles electronic structure and optical properties of the Zintl compound Eu3In2P4",

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. {\textcopyright} 2011 Elsevier B.V. All rights reserved.",

author = "Nirpendra Singh and Udo Schwingenschl{\"o}gl",

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year = "2011",

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doi = "10.1016/j.cplett.2011.04.003",

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AU - Singh, Nirpendra

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2011/5

Y1 - 2011/5

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

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