Structural, electronic, optical, thermodynamic and elastic properties of the zinc-blende Al x In 1-x N ternary alloys: A first principles calculations

Moussa, R.; Abdiche, A.; Khenata, R.; Wang, X.T.; Varshney, Dinesh; Sun, Xiao Wei; Omran, S. Bin; Bouhemadou, A.; P., D.

doi:10.1016/j.jpcs.2018.03.035

Cited by 13 publications

(4 citation statements)

References 70 publications

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“…Using the energy optimization method, the parameter lattice that minimizes the total energy is found to be a 0 = 4.41 Å as shown in figure 2. This value is in good agreement with the experimental and theoretical ones reported in [49,51,62]. The difference between the electro-negativity χ values indicate that the nature of the bonding between Al and N is covalent.…”

Section: Resultssupporting

confidence: 91%

“…It follows that the AlN host is an n-type semiconductor. We notice in passing that E g is found to be ;5 eV in [51,65]. This difference in band gap energy values is due to the fact that the values in DFT methods are always smaller than the experimental ones.…”

Section: Resultsmentioning

confidence: 80%

“…Theoretically, per-atom-pair binding energy and melting temperature are shown to be quadratic functions of the inverse of the size of AlN nano-particles [50]. On the other hand, the full potential linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT) reveals that the band gap, the static dielectric constant and static refractive index vary quadratically along with the variation of impurities concentration in the zinc-blende AlN doped by In [51]. Doping AlN, wurtzite and zinc-blende structures with rare-earth element Er induces magnetism and increases the static dielectric constant and the absorption in the visible spectrum [52].…”

Section: Introductionmentioning

confidence: 99%

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Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

El-Achari¹,

Goumrhar²,

Drissi³

et al. 2021

Commun. Theor. Phys.

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The electronic and magnetic properties of the zinc-blende aluminum nitride doped with V and Cr are studied using the density functional theory (DFT), namely the KKR-CPA-PBE method. Pure AlN is found to be a wide band gap semiconductor, and doping V and Cr single impurities generate ferromagnetic half-metallic behavior. Moreover, the values of the formation energy reveal that these compounds are stable systems for all dopant concentrations. A self-consistent energy minimization scheme determines the ferromagnetic state as the stable magnetic state for V- and Cr-doping AlN. A double exchange mechanism is identified as the mechanism responsible for magnetism in our systems. When increasing doping impurities, the total magnetic moments increase linearly and the Curie temperature T C , calculated using the mean-field approximation, shows a significant change. The present findings reveal Cr- and V-doped zinc-blende AlN as potential candidates for high Curie temperature ferromagnetic materials.

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Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

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Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

El-Achari¹,

Goumrhar²,

Drissi³

et al. 2021

Commun. Theor. Phys.

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“…With regard to the DFT calculations, different works reporting on the electronic and structural properties of III-nitrides have appeared through the years both investigating zincblende [34][35][36] and wurtzite [37,38]. Hybrid exchange-correlation functionals of the type proposed by Heid, Scuseria and Ernzenhoff (HSE) [39] have been used as well, with studies on the fundamental properties of zincblende [40][41][42] and wurtzite III-V [40,43,44] nitride semiconductors.…”

Section: Introductionmentioning

confidence: 99%

The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results

Correa¹

2021

Preprint

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We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the Γ-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce accepted experimental values of the energy band gap of both compounds, the procedure includes modified exchange-correlation fractions in the HSE hybrid functional, changing from the standard value α = 0.25 to α = 0.43 (GaN) and α = 0.40 (InN). Within this environment, the work reports on the variation of conduction and valence band edges as functions of the lattice deformation. In addition, we present fitted expressions describing the change in the band gap and the spin-orbit splitting energy due to unit cell size modification. All these parameters are main input quantities in the description of electronic and optical properties of InN/GaN-based heterostructures.

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