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Role of Cr-d states in the electronic and optical properties of the CdCr2X4 (X = S, Se) normal ferromagnetic spinels using PBE+U and TB-mBJ potentials

Published online by Cambridge University Press:  08 May 2017

Saurabh Samanta  and
Sapan Mohan Saini
Saurabh Samanta
Affiliation:
Physics Department, National Institute of Technology, Raipur 492010, Chhattisgarh, India
Sapan Mohan Saini*
Affiliation:
Physics Department, National Institute of Technology, Raipur 492010, Chhattisgarh, India
*
a)Address all correspondence to this author. e-mail: smsaini.phy@nitrr.ac.in
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Abstract

We have investigated theoretically the role of Cr-d states in the electronic and optical properties of the CdCr2X4 (X = S, Se) normal ferromagnetic spinels using the framework of an all-electron full-potential linearized augmented plane wave method. The calculations are performed using Coulomb corrected Perdew–Burke–Ernzerhof (PBE+U) and Tran–Blaha modified-Becke–Johnson (TB-mBJ) approximations with the adding of spin–orbit coupling in both schemes. The lattice parameters have been optimized and are in agreement with the existing experimental values. We found band gap values 1.606 eV and 0.972 eV of CdCr2X4 (X = S, Se), respectively, using the TB-mBJ scheme. Analysis of the site and momentum projected densities shows that the larger splitting of Cr-d states is responsible for the larger band gap by the use of the TB-mBJ scheme. Optical properties along the directions of lattice constants are studied on the basis of band to band transitions. We found the isotropic nature of the optical properties. Reflectivity stays low up to 1.6 eV, consistent with the energy gaps obtained using the TB-mBJ scheme in both the compounds. The refractive index, n(ω), and the extinction coefficient, k(ω), are also studied by the PBE and the TB-mBJ schemes.

Keywords

electronic structuremagnetic propertiesoptical properties
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 12 , 28 June 2017 , pp. 2431 - 2437
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Amit Goyal

References

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