First-principles investigation on the structural, electronic, mechanical and thermodynamic properties of binary phase in Mg-1Si-3RE(RE = La, Ce) alloys

Dai, Jia; Li, K.; Han, Wen-Duo; Li, Y.H.; Yin, Wen-Lai; Hu, Zhi

doi:10.1016/j.mtcomm.2020.101738

Cited by 6 publications

(3 citation statements)

References 45 publications

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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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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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“…We used the Wien2k [43] code's implementation of the FP-L/APW + lo (full potential linearized augmented plane wave plus local orbitals) technique, which is based on spin-polarized density functional theory (DFT). This technique has been previously employed in our own and other researchers' work [44][45][46][47][48][49][50][51][52]. The Wien2k code utilizes a method to minimize energy by dividing the unit cell into nonoverlapping spheres, called mu n-tin (MT) spheres, centered at atomic sites, along with an interstitial region.…”

Section: Methods Of Calculationmentioning

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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“…These brittle particles have weak mechanical characteristics as a result of stress concentration at their sharp corners. [15][16][17][18] It is important to research how to modify the shape of Mg 2 Si particles. In this context, it has been reported that changing the shape of Mg 2 Si in Mg-Si alloys using heat treatment is a practical and affordable way.…”

Section: Introductionmentioning

confidence: 99%

Microstructure and damping properties of Mg–Si binary hypoeutectic alloys

Liu,

Sun,

et al. 2024

Materials Science and Technology

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The effects of Si content and solution heat treatment on the microstructure and damping properties of as-cast Mg–Si hypoeutectic alloys were investigated. Si has the capacity to refine grains of pure magnesium. The three contents of Mg–Si hypoeutectic alloys are all high-damping alloys. The damping value of the as-cast Mg–0.5 wt-%Si alloy was higher than that of the Mg–0.3 wt-%Si and Mg–0.8 wt-%Si alloys in the small strain amplitude area. Compared to the as-cast state, the solution heat-treated Mg–Si hypoeutectic alloys show an increase in damping values, which are close to each other for the three contents in the small strain amplitude area, and decrease with increasing Si content in the high strain amplitude area as in the as-cast state.

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First-principles investigation on the structural, electronic, mechanical and thermodynamic properties of binary phase in Mg-1Si-3RE(RE = La, Ce) alloys

Cited by 6 publications

References 45 publications

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

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

Microstructure and damping properties of Mg–Si binary hypoeutectic alloys

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First-principles investigation on the structural, electronic, mechanical and thermodynamic properties of binary phase in Mg-1Si-3RE(RE = La, Ce) alloys

Cited by 6 publications

References 45 publications

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

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

Microstructure and damping properties of Mg–Si binary hypoeutectic alloys

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Product

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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

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