Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN<sub>2</sub>: an <i>ab initio</i> study

Arab, Fahima; Sahraoui, F. Ali; Haddadi, K.; Bouhemadou, A.; Louail, L.

doi:10.1080/01411594.2015.1089574

Cited by 79 publications

(24 citation statements)

References 51 publications

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“…The deviation of the lattice constants from the experiment by considering the volume errors shows that GGA results are closer to the experiments than those of LDA and those from Ref. 31. The b/a and c/a seem to be slightly overestimated in GGA and closer in LDA but even in GGA they differ by less than 1 %.…”

Section: A Lattice Constants Energies Of Formation and Bulk Modulimentioning

confidence: 69%

“…Since the pioneering work of David et al, 21 MgSiN 2 ceramic samples were synthesized by Bruls et al [22][23][24] and studied mainly in terms of their thermal properties as possible substrates for integrated circuits as a replacement for AlN. Work on ceramic samples of MgSiN 2 was also reported by Lenčèš et al 25 Several previous computational studies were performed [26][27][28][29][30][31] but most of these studies used density functional theory in the local density approximation which is not reliable for band gaps. The purpose of this study is to start filling this lack of knowledge by calculating their electronic band structure with a reliable predictive approach.…”

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confidence: 99%

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Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Jaroenjittichai

Lambrecht

2016

Phys. Rev. B

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We present calculations of the lattice constants, structural parameters, bulk moduli, energies of formation and band structures of Mg-IV-N2 compounds with IV=Si, Ge, Sn using the fullpotential linearized muffin-tin orbital method and the quasiparticle self-consistent GW approach for the wurtzite based P na21 crystal structure. The lattice parameters calculated with the generalized gradient approximation (GGA) are found to be in good agreement (within 1 %) with experiment for the cases of MgSiN2 and MgGeN2, where data are available. Similar to the Zn-IV-N2 compounds, MgSiN2 is found to have an indirect gap slightly lower than the lowest direct gap, while the other materials have direct gaps. The direct gaps, calculated at the GGA lattice constant, range from 3.43 eV for MgSnN2 to 5.14 eV for MgGeN2 and 6.28 eV for MgSiN2 in the 0.8Σ approximation, i.e. reducing the QSGW Σ by a factor 0.8 and including an estimated zero-point motion correction. The symmetry character of the valence band maximum states and their splittings and effective masses are determined. The conduction band minima are found to have slightly higher Mg-s than Si−s like character in MgSiN2 but in MgGeN2 and MgSnN2, the group-IV-s character becomes increasingly dominant.

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Section: A Lattice Constants Energies Of Formation and Bulk Modulimentioning

confidence: 69%

mentioning

confidence: 99%

Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Jaroenjittichai

Lambrecht

2016

Phys. Rev. B

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“…Elastic anisotropy is an important part of materials design. In context, the shear anisotropic factors in rigidity between the basal and axial planes (A 1 ) and the {100} shear planes between the <011> and <010> directions (A 2 ), 39 the percent anisotropy in compressibility (A B ) and shear (A G ), 40 and the universal anisotropic index (A U ) 41 have been used to represent the elastic anisotropies of the compounds. If A 1 = A 2 = 1 and A B = A G = A U = 0, elastic modulus is isotropic; if not, the solid is elastic anisotropic.…”

Section: Anisotropic Elasticitymentioning

confidence: 99%

Strong Elastic Anisotropy of Low-Dimensional Ternary Compounds: InXTe3 (X = Si, Ge)

Korkmaz

Deligöz

Özişik

2021

J. Electron. Mater.

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The stability, anisotropic elastic behavior and electronic properties of trigonal In 2 Si 2 Te 6 , InSiTe 3 , In 2 Ge 2 Te 6 , and InGeTe 3 compounds have been studied by first-principles calculations. The exchange-correlation energy of electrons has been treated using the Perdew-Burke-Ernzerhof parametrization. The calculated formation energies and elastic constants show that all the compounds are both thermodynamically and mechanically stable. Mechanical properties such as the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, B/G ratio, Debye temperature, and sound velocity are discussed in detail. We have analyzed their anisotropic indexes and elastic anisotropies by three-dimensional surface constructions. The present results indicate that the compounds are elastically strongly anisotropic. These materials are found to be semiconductor in nature with indirect band gaps by the analysis of their electronic structures. It can be expected that all the compounds have low thermal conductivity.

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“…The enthalpy difference at p = 0 is 0.82 eV (LDA), 1.12 eV (PBE), 0.86 eV (PBEsol) and 1.08 eV (HSE), which is in agreement with previous studies. 8,10 When the pressure increases, the enthalpy of the HPphase increase slower compared to the LP-phase and a phase transition occurs at 16 GPa (LDA), 22 GPa (PBE), 16.5 GPa (PBEsol) and 21 GPa (HSE), when the rhombohedral phase has the lower enthalpy, which is clearly shown in Figs. 3 and Our calculations are therefore in good agreement with previous theoretical studies as well as with available experiments.…”

Section: Phase Stabilitymentioning

confidence: 90%

Electronic structure of the high and low pressure polymorphs of MgSiN₂

Råsander

Moram

2016

Mater. Res. Express

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We have performed density functional calculations on the group II-IV nitride MgSiN2. At a pressure of about 20 GPa the ground state wurtzite derived MgSiN2 structure (LP-MgSiN2) transforms into a rock-salt derived structure (HP-MgSiN2) in agreement with previous theoretical and experimental studies. Both phases are wide band gap semiconductors with indirect band gaps at equilibrium of 5.58 eV (LP-MgSiN2) and 5.87 eV (HP-MgSiN2), respectively. As the pressure increases, the band gaps become larger for both phases, however, the band gap in LP-MgSiN2 increases faster than the gap in HP-MgSiN2 and with a high enough pressure the band gap in LP-MgSiN2 becomes larger than the band gap in HP-MgSiN2. arXiv:1605.00500v1 [cond-mat.mtrl-sci]

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Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN₂: an ab initio study

Cited by 79 publications

References 51 publications

Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Strong Elastic Anisotropy of Low-Dimensional Ternary Compounds: InXTe3 (X = Si, Ge)

Electronic structure of the high and low pressure polymorphs of MgSiN₂

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Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN2: an ab initio study

Cited by 79 publications

References 51 publications

Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Electronic band structure ofMg−IV−N2compounds in the quasiparticle-self-consistentGWapproximation

Strong Elastic Anisotropy of Low-Dimensional Ternary Compounds: InXTe3 (X = Si, Ge)

Electronic structure of the high and low pressure polymorphs of MgSiN2

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Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN₂: an ab initio study

Electronic structure of the high and low pressure polymorphs of MgSiN₂