Electronic structure and optical properties of the new β-CdCr2O4 phase

Roberto Núñez-González; Joel Antúnez-García; A. Durán; Donald H. Galván; Alvaro Posada-Amarillas

doi:10.1016/j.commatsci.2018.04.021

Electronic structure and optical properties of the new β-CdCr₂O₄ phase

Roberto Núñez-González, Joel Antúnez-García^*, A. Durán, Donald H. Galván, Alvaro Posada-Amarillas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The electronic and optical properties of β-CdCr₂O₄ were studied through a periodic spin-polarized Density Functional Theory scheme using a hybrid PBE-type functional. Energy bands reveal the spin-selective semiconductor nature of this crystalline phase, which presents two different band gaps for the spin-up and spin-down states, 1.87 eV and 3.25 eV respectively. From the analysis of the density of states (DOS), it is found that the main contributions around the Fermi level arise from Cr and O atoms, but particularly from the triple degenerate t₂g spin-up orbitals associated to Cr₁ atom. Furthermore, the dielectric function reported here shows that the optical absorption properties of this material are anisotropic, in agreement with the behavior shown by band structure data.

Original language	English
Pages (from-to)	405-410
Number of pages	6
Journal	Computational Materials Science
Volume	150
DOIs	https://doi.org/10.1016/j.commatsci.2018.04.021
State	Published - Jul 2018

Bibliographical note

Funding Information:
RNG acknowledges computational support from ACARUS at Universidad de Sonora. A.D. thanks PAPIIT-UNAM project IN103016. D.H.G. acknowledges Departamento de Supercómputo-UNAM for technical support.

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

Density functional theory
Hybrid functionals
Mordenite half-semiconductors
Optical properties
Spinel structure

Access to Document

10.1016/j.commatsci.2018.04.021

Cite this

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title = "Electronic structure and optical properties of the new β-CdCr2O4 phase",

abstract = "The electronic and optical properties of β-CdCr2O4 were studied through a periodic spin-polarized Density Functional Theory scheme using a hybrid PBE-type functional. Energy bands reveal the spin-selective semiconductor nature of this crystalline phase, which presents two different band gaps for the spin-up and spin-down states, 1.87 eV and 3.25 eV respectively. From the analysis of the density of states (DOS), it is found that the main contributions around the Fermi level arise from Cr and O atoms, but particularly from the triple degenerate t2g spin-up orbitals associated to Cr1 atom. Furthermore, the dielectric function reported here shows that the optical absorption properties of this material are anisotropic, in agreement with the behavior shown by band structure data.",

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AU - Núñez-González, Roberto

AU - Antúnez-García, Joel

AU - Durán, A.

AU - Galván, Donald H.

AU - Posada-Amarillas, Alvaro

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