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• W2762029852 abstract "Ab initio density-functional theory simulations of scandium and aluminum nitride (${mathrm{Al}}_{1ensuremath{-}x}{mathrm{Sc}}_{x}mathrm{N}$) alloys have been carried out to investigate the impact of alloy configuration on their piezoelectric activity. The ${d}_{33,f}$ piezoelectric strain coefficient has been calculated for six ordered III-V configurations for ${mathrm{Al}}_{0.5}{mathrm{Sc}}_{0.5}mathrm{N}$ alloys---including chalcopyritelike and CuPt-like structures. It varies from 9.3 to $41.4phantom{rule{0.28em}{0ex}}mathrm{pm}phantom{rule{0.16em}{0ex}}{mathrm{V}}^{ensuremath{-}1}$, while its value for a randomized configuration is 28.3 $mathrm{pm}phantom{rule{0.16em}{0ex}}{mathrm{V}}^{ensuremath{-}1}$. The alloy configurations have an impact on the degree of competition between near-neighbor coordination of the parent compounds (AlN, ScN) which is known to be responsible for local structural instabilities. This in turn affects (i) the strain sensitivity along the $c$ axis of the wurtzite internal parameter $u$ for Al and Sc sites and (ii) the stiffness of the material, both identified as key contributors to ${d}_{33,f}$. These findings suggest that spontaneous ordering of the alloy during film deposition or post-treatments should be considered as a way to optimize the piezoelectric activity of ${mathrm{Al}}_{1ensuremath{-}x}{mathrm{Sc}}_{x}mathrm{N}$ alloys." @default.
• W2762029852 created "2017-10-20" @default.
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• W2762029852 date "2017-10-12" @default.
• W2762029852 modified "2023-10-01" @default.
• W2762029852 title "<i>Ab initio</i> piezoelectric properties of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>Al</mml:mi><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>Sc</mml:mi><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant=normal>N</mml:mi></mml:mrow></mml:math> : Impact of alloy configuration on the <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>d</mml:mi><mml:mrow><mml:mn>33</mml:mn><mml:mo…" @default.
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• W2762029852 doi "https://doi.org/10.1103/physrevmaterials.1.055402" @default.
• W2762029852 hasPublicationYear "2017" @default.
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