Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

Khenata, R.; Sahnoun, M.; Baltache, H.; Rérat, Michel; Reshak, A.H.; Al‐Douri, Y.; Bouhafs, B.

doi:10.1016/j.physleta.2005.06.043

Cited by 76 publications

(29 citation statements)

References 42 publications

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“…With an optical bandgap of 3.8 eV, which results in effective transparency at wavelengths above 320 nm, it is a useful component of photoelectronic devices operating in the ultraviolet region. [1][2][3] Also, its high chemical and mechanical stabilities make it suitable for a variety of applications such as flat panel display electrodes, ceramics, and electronic and catalytic materials. 4,5 Bulk non-doped ZnAl 2 O 4 has been prepared by the sol-gel process employing alkoxides as precursors, as well as by coprecipitation and wet mixing.…”

Section: Introductionmentioning

confidence: 99%

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Martins¹,

Serra²

2010

J. Braz. Chem. Soc.

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Section: Introductionmentioning

confidence: 99%

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Martins¹,

Serra²

2010

J. Braz. Chem. Soc.

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“…Catti et al [9] have calculated the groundstate crystal energies of cubic MgAl 2 O 4 (spinel), MgO (periclase) and rhombohedral α-Al 2 O 3 (corundum) at different volumes, relaxing the corresponding structure, by the all-electron periodic Hartree-Fock method (CRYS-TAL program). Khenata et al [10] have studied theoretically the structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides using the fullpotential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) was used for the exchange-correlation (XC) potential.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of spinel MgAl₂O₄ oxide

Hosseini

2008

Physica Status Solidi (b)

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The structure, band structure, total density of states, dielectric function, reflectivity, refractive index and loss function have been calculated for spinel MgAl2O4 oxide using density functional theory. The full‐potential linearized augmented plane wave method was used with the generalized gradient approximation. Calculations of the optical spectra have been performed for the energy range 0–40 eV. It is shown that the material is transparent at visible wavelengths and the dispersion curve of the refractive index is fairly flat in the long‐wavelength region and rises rapidly towards shorter wavelengths. The refractive index is 1.774 at 800 nm near the visible region. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…48 The MgAl 2 O 4 (x=1) has a band gap value of 5.079 eV, which is underestimated with respect to the experimental value of 7.8 eV. 49 28 This is mostly due to the fact that the calculated band gaps are related to DFT limitations, not considering the discontinuity in the exchange-correlation potential, 50 as mentioned in 35 . The calculations also show that the band-gap value increases due to changing the cation Zn with Mg.…”

Section: Structure and Electronic Propertiesmentioning

confidence: 95%

“…This is in agreement with the previous report. 28 In addition, one can see that the substitution of Zn with Mg is responsible for the formation of the pseudo-cubic, spinel-type structure. The average bond lengths of d Al-O increases with increasing doping con-centration (from x=0 to x=1) in Figure 2 Table 2.…”

Section: Structure and Electronic Propertiesmentioning

confidence: 99%

“…Plus, the differences in structural, electronic and optical performance between aluminum spinel MgAl 2 O 4 and ZnAl 2 O 4 have been presented. [28][29][30] To the best of our knowledge, the structure, electronic and optical properties of Mg x Zn 1-x Al 2 O 4 (0<x<1), expressed quantitatively, which is that Zn 2+ of ZnAl 2 O 4 is replaced by Mg 2+ , has not been investigated. The main aim of this investigation is to study the effect of the replacement of Zn by Mg on the structural, electronic and optical properties of ZnAl 2 O 4 .…”

Section: Introductionmentioning

confidence: 99%

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Electronic and optical properties of the spinel oxides MgxZn1-xAl2O4 by first-principles calculations

Xiang¹,

Zhang²,

Lü³

et al. 2017

Mater. Tehnol.

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The structural, electronic and optical properties of perfect MgxZn1-xAl2O4 oxides have been studied by first-principles calculations within the generalized gradient approximation of the density functional theory. It is interesting to note that a linear increase of cell volume (V) with increasing doping amount (x) occurs. The band gap increases in the series from 3.851 eV to 5.079 eV, which is in agreement with theoretical and experimental values. In addition, a blue shift of the absorption shoulder is observed in the UV region with the increase of x, as predicted by the imaginary part e2(w) of the dielectric function at zero frequency as well as bandgap. This can be explained by the threshold of the electronic transition from O-2p to the empty Mg-3p electron states due to the substitution of Zn with Mg. The real part e1(w) of the dielectric function located at zero frequency has a square fit relationship with refractive index n(0), which is 1.71-1.77 from x=0 to x=1. The energy-loss function shows that the replacement of Zn by Mg is responsible for a decrease in the intensity of the sharp peaks. The reflectivity shows that a higher coefficient of reflectivity (R(0)) at zero frequency corresponds to a smaller bandgap. Keywords: electronic transitions, dielectric function, refractive index, adsorption shoulder Preiskovali smo strukturne, elektronske in opti~ne lastnosti idealnih MgxZn1-xAl2O4 oksidov, izpeljane iz teoreti~nih osnov znotraj posplo{ene gradientne aproksimacije funkcionalne teorije gostote. Opazili smo linearno pove~anje celi~nega volumna (V) z nara{~ajo~o koncentracijo Mg (x). [irina prepovedanega pasu nara{~a od 3.851 eV to 5.079 eV v skladu s teoreti~nimi in eksperimentalnimi vrednostmi. Poleg tega ob nara{~anju dele`a Mg opazimo modri premik dodatnega absorpcijskega vrha v UV obmo~ju, kakor napovedujeta vrednosti imaginarnega dela e2(w) dielektri~ne funkcije pri frekvenci 0 in prepovedanega pasu. To je mogo~e pojasniti s pragom elektronskega prehoda elektronov iz O-2p v prazen Mg-3p zaradi nadomestitve Zn z Mg. Kvadrat realnega dela e1(w) dielektri~ne funkcije pri frekvenci 0 se ujema z lomnim koli~nikom n(0), ki je 1.71-1.77 za x=0 do x=1. Funkcija izgube energije, ka`e, da zamenjava Zn z Mg povzro~a zmanj{anje intenzitete ostrih vrhov. Reflektivnost ka`e, da vi{ji koeficient refleksije (R(0)) pri frekvenci 0 odgovarja manj{i {irini prepovedanega pasu. Klju~ne besede: prehodi elektronov, dielektri~na funkcija, lomni koli~nik, dodatni absorpcijski vrh

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Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

Cited by 76 publications

References 42 publications

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Structural, electronic and optical properties of spinel MgAl₂O₄ oxide

Electronic and optical properties of the spinel oxides MgxZn1-xAl2O4 by first-principles calculations

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Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

Cited by 76 publications

References 42 publications

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Thin film of ZnAl2O4:Eu3+ synthesized by a non-alkoxide precursor sol-gel method

Structural, electronic and optical properties of spinel MgAl2O4 oxide

Electronic and optical properties of the spinel oxides MgxZn1-xAl2O4 by first-principles calculations

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Structural, electronic and optical properties of spinel MgAl₂O₄ oxide