Theoretical Study of the Elastic Properties of III-P Compounds

Herrera-Cabrera, M. J.; Rodríguez‐Hernández, P.; Múñoz, A.

doi:10.1002/1521-3951(200101)223:2<411::aid-pssb411>3.0.co;2-h

Cited by 48 publications

(4 citation statements)

References 18 publications

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“…Referring to our results and those found in the literature [55,56], we have observed that there is a difference between the pressure derivatives of the shear wave modulus and the elastic modulus of zinc-blende III-V semiconductors and zincblende AlN and GaN. By comparison to recent works [55][56][57], it is not evident that the soft acoustic mode is responsible for the phase transition in the considered range of pressure. This establishment was reported by different works which treated III-V semiconductors.…”

Section: Pressure Effect On Elastic Propertiessupporting

confidence: 71%

Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties

Kanoun

Goumri‐Said

Merad

et al. 2004

Semicond. Sci. Technol.

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In this paper we report a theoretical study of the structural, elastic, electronic and piezoelectric properties of zinc-blende AlN and GaN under the pressure effect. The study is focused on the first-principles all electron full-potential augmented plane wave plus local orbitals calculations within the density-functional theory. The results of bulk properties, including lattice constants, bulk modulus and derivatives and band structures are obtained and compared using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional. We find that the GGA does not give a significant improvement over LDA. We also report calculations for elastic constants as well as the internal-strained parameter and their behaviour under pressure. The electronic energy levels and ionicity factor are studied under hydrostatic pressure. We extend our investigation to the study of the stress effect on piezoelectric constants and transverse effective charges. Our results show that III-V nitrides resemble II-VI compounds in terms of the sign of the piezoelectric constants. The piezoelectric constants and transverse effective charges vary nonlinearly with pressure.

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Section: Pressure Effect On Elastic Propertiessupporting

confidence: 71%

Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties

Kanoun

Goumri‐Said

Merad

et al. 2004

Semicond. Sci. Technol.

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“…2, we present the variation of the elastic constants (C 11 , C 12 , C 44 ) and the bulk modulus B 0 of BaS, BaSe, BaTe and BaPo with respect to the variation of pressure. We clearly observe a linear dependence in all curves of these compounds in the considered range of pressure, confirming the idea of Polian et al [33], Harrera-Cabrira et al [34] and Kanoun et al [35] of the no responsibility of the soft acoustic mode on the phase transition. In Table 4, we listed our results for the pressure derivatives oC 11 /oP, oC 12 /oP, oC 44 /oP and, oB 0 /oP, for BaS, BaSe, BaTe and BaPo.…”

Section: Elastic Constantsmentioning

confidence: 62%

Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides

Bouhemadou

Khenata

Zegrar

et al. 2006

Computational Materials Science

115

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A theoretical studies of structural, electronic, elastic and high pressure properties in barium chalcogenides BaX (X = S, Se, Te, Po) are performed, using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). In this approach the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Moreover, the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for band structure calculations. The equilibrium lattice constant and the bulk modulus agree well with the experiments. The pressures at which these compounds undergo structural phase transition from NaCl (B1) to CsCl (B2) phase were found to be in good agreement with the available experimental data. Results obtained for band structure using GGA-EV show a significant improvement over other theoretical work and are closer to the experimental data. A linear relationship is observed between theoretical band gap and 1/a 2 (where a is lattice constant).We have determined the elastic constants C 11 , C 12 and C 44 at ambient conditions in both B1 and B2 structures, which have not been established neither experimentally nor theoretically. Further, we have also calculated the pressure dependence of the elastic constants for the B1 structure of the four compounds.

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“…Nielsen and Martin [29] developed a method using strain-stress relation. This method was used to compute elastic constants of many semiconductors compounds [30][31][32][33]. Recently, Hamman et al [34] developed a reduced coordinate metric tensor method for the linear response formulation of strain type perturbations which could be calculated by the DFPT method.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Pseudopotential study of barium chalcogenides under hydrostatic pressure

Benamrani

Kassali

Bouamama

2010

High Pressure Research

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We present first-principles calculations within the pseudo-potential plane wave method in the local density approximation (LDA) and the generalised gradient approximation so as to study the structural properties of BaX (X = S, Se and Te) in both NaCl and CsCl structures. The elastic, vibrational properties and lattice dynamics are calculated with the LDA and the density functional perturbation theory. The pressure dependence of the structural, vibrational and lattice dynamics has been investigated by varying the volume. A good agreement is obtained between our calculation and the available experimental and theoretical data.

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Theoretical Study of the Elastic Properties of III-P Compounds

Cited by 48 publications

References 18 publications

Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties

Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties

Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides

Pseudopotential study of barium chalcogenides under hydrostatic pressure

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