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• W2049270184 abstract "We report the structural, electronic, elastic, and piezoelectric properties of some $ensuremath{alpha}$-quartz ${text{SiO}}_{2}$ isotypes, namely, ${text{AlPO}}_{4}$, ${text{GaPO}}_{4}$, ${text{GaAsO}}_{4}$, and ${text{FePO}}_{4}$. This family of crystals is well known for its elastic and piezoelectric properties related to their $M{text{O}}_{4}$ and $X{text{O}}_{4}$ tetrahedral units, especially the $Mtext{-O-}X$ bridging angle $ensuremath{theta}$ and the tilt angle $ensuremath{delta}$, the most distorted structures being expected to exhibit the highest piezoelectric coupling constant. We have then computed the optimized structure of each $MX{text{O}}_{4}$ isomorph compound in order to study the variation in the elastic and piezoelectric tensors with respect to $ensuremath{theta}$ and $ensuremath{delta}$. A comparison between our results at the density-functional theory level and the available data (theoretical and experimental ones) has been made. The differences observed for the whole class of systems has been discussed and a comparison with the ${text{SiO}}_{2}$ $ensuremath{alpha}$-quartz behavior is made." @default.
• W2049270184 created "2016-06-24" @default.
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• W2049270184 date "2010-01-06" @default.
• W2049270184 modified "2023-10-18" @default.
• W2049270184 title "Structural, electronic, elastic, and piezoelectric properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>α</mml:mi></mml:math>-quartz and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>M</mml:mi><mml:mi>X</mml:mi><mml:msub><mml:mtext>O</mml:mtext><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>M</mml:mi><mml:mo>=</…" @default.
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• W2049270184 doi "https://doi.org/10.1103/physrevb.81.045107" @default.
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