Pressure induced phase transformation and electronic properties of AlAs

Srivastava, Anurag; Tyagi, Neha; Sharma, Uttam; Singh, Rachna

doi:10.1016/j.matchemphys.2010.08.072

Cited by 22 publications

(19 citation statements)

References 44 publications

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“…[7] and 14.2 GPa [8]) but also matches the theoretical values (5.34 [32], 6.1 [9], 6.99 [33], 7 [11], 9.15 [10] and 6.68 [34]). The calculated transformation pressure for NiAs-AlAs to cmcm-AlAs is 34.4 GPa, which was consistent with the reported value 36 GPa [12].…”

Section: Tablesupporting

confidence: 82%

Metastable phases, phase transformation and properties of AlAs based on first-principle study

Liu

Yuan

et al. 2017

Computational Materials Science

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By utilizing an evolutionary methodology on crystal structure search, we propose three new metastable phases for aluminum arsenide (AlAs) as follows: (1) a P6 4 22 symmetric structure 3 (hP6-AlAs), (2) a C222 symmetric structure (oC12-AlAs), and (3) a I3d symmetric structure 4 (cI24-AlAs). By controlling the unloading pressure rate, oC12-, hP6-, and cI24-AlAs may be acquired through quenching NiAs-AlAs. The elastic constants and phonon dispersion spectra are calculated to certify the mechanical and dynamic stabilities of three newly discovered phases. On the basis of first-principle study, we explore phase transformations under pressure for several AlAs polymorphs. The calculation of mechanical properties illustrates that oC12-, and hP6-AlAs possess 9 similar hardness levels, which are higher than that of cI24-AlAs. Meanwhile, oC12-, and hP6-AlAs hold similar shear anisotropic factors, which are smaller than that of cI24-AlAs. Electronic band structure calculation reveals that at zero pressure, oC12-, and hP6-AlAs possess indirect band gaps of 0.468 eV and 1.356 eV, respectively. cI24-AlAs is a direct semiconductor with a gap value 1.761 eV.

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Section: Tablesupporting

confidence: 82%

Metastable phases, phase transformation and properties of AlAs based on first-principle study

Liu

Yuan

et al. 2017

Computational Materials Science

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“…Recently, our group has done the stability analysis of transition metal carbides (TMCs) 23 as well as other materials 24 using the DFT approach and discussed the structural phase transitions in them. Not many groups have attempted to predict the phase transition in TMNs under high compression; particularly in TaN, the structural phase transition pressure has not yet been discussed, but only its energetic stability in different structures has been discussed by Cao et al 25 and Zhao et al 26.…”

Section: Introductionmentioning

confidence: 99%

Pressure induced phase transitions in transition metal nitrides: Ab initio study

Srivastava

Chauhan

Singh

2011

Physica Status Solidi (b)

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We have analyzed the stability of transition metal nitrides (TMNs) XN (X ¼ Ti, Zr, Hf, V, Nb, Ta) in their original rocksalt (B1) and hypothetical CsCl (B2) type phases under high compression. The ground state total energy calculation approach of the system has been used through the generalized gradient approximation (GGA) with the Perdew-BurkeErnzerhof (PBE) type parameterization as exchange correlation functional. In the whole series of nitrides taken into consideration, tantalum nitride is found to be the most stable. We have observed that under compression the original B1-type phase of these nitrides transforms to a B2-type phase. We have also discussed the computation of ground state properties, like the lattice constant (a), bulk modulus (B 0 ) and first order pressure derivative of the bulk modulus (B' 0 ) of the TMNs and their host elements.

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“…6(aee). In our earlier study on electronic band structure of bulk AlAs, we observed an indirect band gap of around 1.65 eV [36]. Fig.…”

Section: Electronic Band Structure and Density Of States (Dos)mentioning

confidence: 66%

Structural and electronic properties of AlX (X = P, As, Sb) nanowires: Ab initio study

Srivastava

Tyagi

2012

Materials Chemistry and Physics

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Pressure induced phase transformation and electronic properties of AlAs

Cited by 22 publications

References 44 publications

Metastable phases, phase transformation and properties of AlAs based on first-principle study

Metastable phases, phase transformation and properties of AlAs based on first-principle study

Pressure induced phase transitions in transition metal nitrides: Ab initio study

Structural and electronic properties of AlX (X = P, As, Sb) nanowires: Ab initio study

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