TB-mBJ calculation of structural, electronic and optical properties of two monovalent iodates AIO3 (A=Tl, α-Rb)

Belhadj, Soraya; Lagoun, Brahim; Taouti, Mohamed Benabdallah; Khenchoul, S.; Benghia, Ali; Benbertal, Djamel

doi:10.1016/j.cjph.2019.02.019

Cited by 6 publications

(3 citation statements)

References 105 publications

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“…We mention that obtained band gap values for the two M and R CsIO 3 polymorphs are higher than those reported for their monovalent isotypes RbIO 3 and TlIO 3 (3.82-D and 3.32-I eV) in ref. [9] where the authors also used TB-mBJ method.…”

Section: Band Structurementioning

confidence: 99%

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Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

Belhadj

Lagoun

Taouti

et al. 2021

Jour. Atom. Mol. Conden. Matt. Nano Physics

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In order to explore structure-properties relationship, structural, electronic, elastic, optical (linear and nonlinear), piezoelectric, and electro-optic properties of three cesium iodate CsIO 3 polymorphs (monoclinic; M, rhombohedric; R, cubic; C) have been computed, discussed and compared by means of density functional theory DFT using the Tran and Blaha modified Becke-Johnson potential TB-mBJ and the Generalized Gradient Approximation GGA implemented in WIEN2K code. Also, the Pseudo-Potential Plane Waves method PP-PW and Local Density Approximation LDA embedded in ABINIT code were used. Calculated structural parameters are in agreement with experimental values with both methods and we found that GGA grades are the closest. Band gaps of M and R systems are both direct (4.00 and 5.13 eV respectively) which apparently increases with increasing structural symmetry. The centrosymmetric cubic system C has no apparent band gap and adopt a metallic behaviour. Noncentrosymmetric M and R phases show interesting piezoelectric and nonlinear optical properties with several similarities in electronic characteristics principally related to the pseudo-rhombohedric structure of the monoclinic M-CsIO 3 system.

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Section: Band Structurementioning

confidence: 99%

“…Physical and chemical properties of functional iodate-based systems still attract researchers in their investigations [3,10,17,44,49,59]. Most works are dealing with structure-properties relationship [9,26,27,32,50,58].…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

Belhadj

Lagoun

Taouti

et al. 2021

Jour. Atom. Mol. Conden. Matt. Nano Physics

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“…The DFT is known for its underestimation of the gap energy [18], which has a direct impact on the computation of physical properties that are functions of gap energy, namely the linear optical properties [14]. The option of using the DFT combined with the TB-mBJLDA potential [19] is considered, knowing that small variations of the lattice parameter values may generate important variations in the gap energy [20]. In this work, the DFT (LDA and GGA) is used for the optimization of the lattice parameter of Hg 1−x Cd x Te and Hg 1−x Zn x Te for X = 0.0, 0.25, 0.5, 0.75, and 1.0.…”

Section: Introductionmentioning

confidence: 99%

DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

Aouail¹,

Belkaid²,

Oukebdane³

et al. 2021

Rev. Mex. Fís.

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In this paper, the fundamental semiconductor properties of Hg1-xCdxTe and Hg1-xZnxTe are investigated by ab initio calculations based on the FP-LAPW method. Structural properties have been calculated using LDA and GGA approximations. The electronic properties are studied using the LDA and GGA approximations, and the potential TB-mBJLDA coupled with the lattice parameters aLDA and aGGA. The optical properties are determined from the optimal gap energies based on the TB-mBJLDA potential. Lattice parameters aLDA obtained by the LDA calculations predict values that are in good agreement with the experimental results and are better than those results obtained by the GGA calculations. The use of TB-mBJLDA potential coupled with the lattice parameter aGGA gives gap energy values in good agreement with the experimental results for all alloys except Hg1-xZnxTe (x=0.5, 0.75) where the (TB-mBJ LDA+aLDA) is more suitable. Optical constants are calculated from the dielectric function in the energy range (0-30 eV). The spectrum of real and imaginary parts of the dielectric function, the energy loss function, the refractive index, the extinction coefficient, the absorption coefficient, and the reflectivity show that optical properties of Hg1-xCdxTe are comparable to those of Hg1-xZnxTe. Our results are found to be in reasonable agreement with existing data reported in the literature.

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Bandgap tuning and analysis of the electronic structure of the Cu2NiXS4 (X=Sn, Ge, Si) system: mBJ accuracy with DFT expense

Nematov¹

2023

Chemistry of Inorganic Materials

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TB-mBJ calculation of structural, electronic and optical properties of two monovalent iodates AIO3 (A=Tl, α-Rb)

Cited by 6 publications

References 105 publications

Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

Bandgap tuning and analysis of the electronic structure of the Cu2NiXS4 (X=Sn, Ge, Si) system: mBJ accuracy with DFT expense

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