Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

Belhachi, S.; Amari, S.; Bouhafs, B.

doi:10.1142/s2047684118500197

Cited by 8 publications

(3 citation statements)

References 36 publications

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“…It has been observed that these temperature values are acceptable. For the Fe atom, the obtained Curie temperature value is in a good agreement with the results reported in [52]. This could be exploited in high temperature nano-devices activities.…”

Section: Magnetic Propertiessupporting

confidence: 88%

Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Karim,

Labrim,

Lakhal

et al. 2024

Phys. Scr.

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In this work, we provide computational investigations of the electronic, the optical and the magnetic properties of the Li2BeTMSe4(TM = V, Cr, Mn, Fe) compounds using the ﬁrst-principle calculations based on the density functional theory. In this respect, we employ the generalized gradient approximation corrected by the Tran-Balaha modiﬁed Becke-Johnson exchange potential to obtain more accurate results. Among these outcomes, we ﬁrst examine the electronic properties such as the band energy dispersion and the state densities. Regarding this, the Li2BeTMSe4 quaternary family is found to have an indirect band gap of 1.910 eV, 1.905 eV, 2.223 eV and 1.278 eV for TM= V, Cr, Mn, and Fe, respectively. Further, an examination of the optical properties reveals that the computed optical absorption spectra cover a broad energy range in the visible and the ultraviolet spectrum. Motivated by spintronic applications, we additionally determine the total and the local magnetic moments. Then, we compute the associated Curie temperature via a linear relation with the total magnetic moments. Among others, the Li2BeTMSe4(TM= V, Cr, Mn, Fe) materials involve acceptable temperatures showing potential applications for high temperature nano-devices activities. Comparing the obtained ﬁndings with the available ones, the acquired results indicate that the Li2BeTMSe4(TM = V, Cr, Mn, Fe) materials exhibit a wide range of applications in solar cells, optoelectronics, and other ﬁelds.

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Section: Magnetic Propertiessupporting

confidence: 88%

Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Karim,

Labrim,

Lakhal

et al. 2024

Phys. Scr.

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“…The full potential linear augmented plane wave plus local orbital (FP-LAPW+lo) approach, as used in the Wien2K code [16], has been used to do the calculations pertaining to CuAl 0.25 Ga 0.75 Se 2 . This methodology has already been employed in our prior work and other works [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34]. It is based on density functional theory (DFT) [35,36].…”

Section: Methodology and Details Of Calculationsmentioning

confidence: 99%

Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

Belhachi,

Kanoun,

Goumri-Said

2024

Phys. Scr.

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This study explores the structural, elastic, mechanical, electronic, and optical properties of CuAlxGa1−xSe2 (x = 0.25) chalcopyrite, a crucial material in photovoltaic cells. Utilizing type II-IV-V2 chalcopyrite, widely employed in high-efficiency solar cell production, we employ first-principles calculations with Tran–Blaha-modified Becke–Johnson exchange potential techniques. We aim to determine the band gap and optical properties to understand the compound’s morphology, crucial for solar cell development. Results show CuAlxGa1−xSe2 as a 1.36 eV direct band gap semiconductor. Optical characteristics, including dielectric tensor components and absorption coefficient, are calculated to assess its suitability for solar cell applications. Predictions of Young’s modulus E, Poisson’s ratio ν, bulk B, and shear G moduli provide insight into the crystal’s mechanical behavior. Additionally, phonon, dynamical stability, and thermodynamic properties are discussed, shedding light on the material’s potential in photovoltaic technology.

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“…Using OMVPE-grown GaN: Eu as an active layer, electroluminescence from a GaN-based LED has been successfully shown [27]. In our previous study, we demonstrated that AlGaN: RE (RE = Tm, Gd, Eu, Er) [28][29][30] and InGaN: RE (RE = Er, Eu, Tm) [31,32] exhibit a semiconductor character with a magnetic moment of 6.00, 3.00, 1.98, 7.15, and 3.02 for AlGaN: Eu, AlGaN: Er, AlGaN: Tm, AlGaN: Gd, and InGaN: Er, respectively. Akazawa et al [33] investigate the behaviour of Eu 3+ and Er 3+ ions when they are simultaneously introduced into ZnO thin lms.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Belhachi,

Celestine,

Laref

et al. 2023

Preprint

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This study examines the electronic, magnetic, and structural characteristics of wurtzite-structured Al0.25Ga0.75N doped with erbium and europium. Using a variation of the LSDA + U approach, the study takes the important interaction of the 4f shell into account. The results indicate that the co-doped AlGaN displays semiconductor behaviour, and compared to pure Al0.25Ga0.75N, the co-doped material exhibits an indirect band gap with a reduced band gap. The ferromagnetism observed in the co-doped material may be attributed to the mixing of f-p and p-d states, which produces f-p-d hybrid orbitals. The study also reveals the hybridisation of different orbitals in the valence band maximum (VBM), including p-d (Eu-5d, Er-5d, N-2p), and the magnetic moment of the material is strongly localised on the Eu 5.90 µB and Er 2.99 µB site. The real and imaginary components of the dielectric function, refractive index, and extinction coefficient are also calculated and given in the photon energy range up to 12 eV. In the ultraviolet areas of the optical spectrum, the imaginary part of Eu and Er co-doped Al0.25Ga0.75N exhibits a strong absorption coefficient.

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Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

Cited by 8 publications

References 36 publications

Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

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Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

Cited by 8 publications

References 36 publications

Structural, optoelectronic, and magnetic behaviors of Li2BeTM (TM = V, Cr, Mn, Fe) Se4 compounds using DFT investigations

Structural, optoelectronic, and magnetic behaviors of Li2BeTM (TM = V, Cr, Mn, Fe) Se4 compounds using DFT investigations

Unveiling the potential of CuAlxGa1−xSe2 (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

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Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Structural, optoelectronic, and magnetic behaviors of Li₂BeTM (TM = V, Cr, Mn, Fe) Se₄ compounds using DFT investigations

Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties