Exploring dynamical, mechanical and optoelectronic properties of cubic Mg3CdO4: First-principle study

Djezzar, N.E.H.; Driss-Khodja, K.; Amrani, B.

doi:10.1016/j.mtcomm.2021.102106

Cited by 4 publications

(1 citation statement)

References 31 publications

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“…Unfortunately, there are no reported experimental measurements or previous theoretical calculations of the band gaps for the considered compounds to be compared to the present results. It is important to mention that, mBJ-GGA gives the more accurate band gap energy of the semiconductors and insulators, whereas the GGA functional fails qualitatively [31,[68][69][70]. To aid in understanding the character of electronic structures, we have calculated the total densities of states (TDOS) and partial densities of states (PDOS) for these double perovskites Sr 2 MSbO 6 by using mBJ-GGA and the corresponding results are shown in Figure 3.…”

Section: Electronic Properties Of Sr 2 Msbo 6 (M=al Ga)mentioning

confidence: 99%

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N

Bendjebbour

SEDDIK

Mohamed

et al. 2022

Philosophical Magazine

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Double perovskite oxides have gained tremendous attention in material science and device technology due to their facile synthesis and exceptional physical properties. In this paper, we elucidate the origin of magnetization in non magnetic double perovskite oxides Sr 2 MSbO 6 (M=Al, Ga) induced by non-magnetic 2p-impurities (C and N) substituted. The calculations were done within the full potential linearized augmented plane wave method (FP-LAPW) in the framework of the density functional theory (DFT). The exchange-correlation potential is evaluated using the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and the modi ed Becke and Johnson (mBJ-GGA). Regarding structural properties of undoped double perovskites Sr 2 MSbO 6 (M=Al, Ga), we found that the lattice constants and oxygen positions are in rational accord with the experimental results. Furthermore, both of the examined compounds are brittle in nature with isotropic character. For Sr 2 AlSbO 6 we have got the values of energy gap equal to 1.9 eV and 3.7 eV within the GGA and the mBJ-GGA, respectively. However for Sr 2 GaSbO 6 the values of energy gap obtained in GGA and mBJ-GGA are equal to 0.8 eV and 2.9 eV, respectively.Finally, spin-polarized calculations reveal that the doping C and N can lead to drastic changes in the magneto-electronic properties of the semiconducting Sr 2 MSbO 6 matrix with the integer magnetic moment of 6.00 µ B and exhibit half-metallic properties. The origin of ferromagnetism can be attributed to the spin-split impurity bands inside the energy gap of the semiconducting Sr 2 MSbO 6 matrix. These results may help experimentalists in synthesizing new double perovskites for spintronic applications.

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Section: Electronic Properties Of Sr 2 Msbo 6 (M=al Ga)mentioning

confidence: 99%

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N

Bendjebbour

SEDDIK

Mohamed

et al. 2022

Philosophical Magazine

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Density Functional Theory Study on the Thermo-elastic and Magneto-electronic Properties of Double Perovskite Oxides Sr2MNbO6 (M = V, Cr)

Guendouz

Amrani

Hakiki

et al. 2021

J Supercond Nov Magn

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Structural, magnetic, and optoelectronic properties of rock salt MgO co-doped with Eu-TM (TM = Cu, Ag, and Au) for spintronic and UV detector applications: SP-DFT investigations

Tayeb Halais,

Doghmane,

Bouhlala

et al. 2024

Mod. Phys. Lett. B

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This study analyzes how adding europium and transition metals (Cu, Ag, and Au) at a 12.5% concentration to magnesium oxide (MgO) affects its physical characteristics and potential uses. To do so, the full potential linearized augmented plane wave (FP-LAPW) method, based on spin-polarized density functional theory (SP-DFT), is used to derive the results. Wu and Cohen’s generalized gradient approximation (GGA-WC) described the exchange-correlation potential. The modified Becke-Johnson exchange potential (TB-mBJ) was also used to improve the findings of optoelectronic properties. When Eu and TM (Cu, Ag, and Au) impurities are co-doped into the nonmagnetic (NM) semiconductor MgO, the structural optimization results show that the lattice constants increase, and the bulk modulus decreases with increasing the atomic number of transition metals. The resulting dilute magnetic oxides (DMOs) are stable in the spin-polarized ferromagnetic (FM) phase, and the formation energy values confirm their stability in the [Formula: see text] cubic structure, with the lowest value belonging to Eu[Formula: see text]TM[Formula: see text]Mg[Formula: see text]O. Similarly, calculations of electronic properties using the WC-mBJ functional demonstrate that all compounds have an indirect half-metallic bandgap at L-[Formula: see text] equal to 2.53, 2.49, and 1.39 eV for Eu[Formula: see text]Cu[Formula: see text]Mg[Formula: see text]O, Eu[Formula: see text]Ag[Formula: see text]Mg[Formula: see text]O, and Eu[Formula: see text]Au[Formula: see text]Mg[Formula: see text]O, respectively. They have an integer magnetic moment of 6 [Formula: see text]. The density of states shows that at the Fermi level, the 4f-Eu, d-TM, and p-O states give rise to new energy levels. This indicates that the f–p–d hybridization provides this system with its FM properties. Also, these compounds’ dielectric function and absorption spectra are calculated and analyzed to learn more about their optical properties. The results provide insight into the optical behavior of the materials. It is observed that the co-doped compounds exhibit greater optical absorbance than their un-doped MgO counterparts do. This theoretical investigation opens the way to preparing high magnetic moment DMOs using TM and rare earth as dopants suitable for spintronic and UV devices.

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Exploring dynamical, mechanical and optoelectronic properties of cubic Mg3CdO4: First-principle study

Cited by 4 publications

References 31 publications

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N

Density Functional Theory Study on the Thermo-elastic and Magneto-electronic Properties of Double Perovskite Oxides Sr2MNbO6 (M = V, Cr)

Structural, magnetic, and optoelectronic properties of rock salt MgO co-doped with Eu-TM (TM = Cu, Ag, and Au) for spintronic and UV detector applications: SP-DFT investigations

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Exploring dynamical, mechanical and optoelectronic properties of cubic Mg3CdO4: First-principle study

Cited by 4 publications

References 31 publications

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr2MSbO6 (M=Al, Ga) doped with C and N

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr2MSbO6 (M=Al, Ga) doped with C and N

Density Functional Theory Study on the Thermo-elastic and Magneto-electronic Properties of Double Perovskite Oxides Sr2MNbO6 (M = V, Cr)

Structural, magnetic, and optoelectronic properties of rock salt MgO co-doped with Eu-TM (TM = Cu, Ag, and Au) for spintronic and UV detector applications: SP-DFT investigations

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Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N

Half-metallic ferromagnetism in non-magnetic double perovskite oxides Sr₂MSbO₆ (M=Al, Ga) doped with C and N