Piezoelectric coefficients and spontaneous polarization of ScAlN

Miguel Caro (Corresponding Author), Siyuan Zhang, Tommi Riekkinen, Markku Ylilammi, Michelle Moram, Olga Lopez-Acevedo, Jyrki Molarius, Tomi Laurila

    Research output: Contribution to journalArticleScientificpeer-review

    71 Citations (Scopus)

    Abstract

    We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1?xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients eij , piezoelectric moduli dij and elastic constants Cij . The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.
    Original languageEnglish
    Article number245901
    JournalJournal of Physics: Condensed Matter
    Volume27
    Issue number24
    DOIs
    Publication statusPublished - 2015
    MoE publication typeA1 Journal article-refereed

    Fingerprint

    Polarization
    polarization
    coefficients
    piezoelectricity
    Piezoelectricity
    Elastic constants
    Chemical analysis
    Density functional theory
    Resonators
    elastic properties
    resonators
    sampling
    methodology
    Sampling
    density functional theory

    Keywords

    • ScAIN
    • piezoelectricity
    • nitride
    • berry phase
    • polarization

    Cite this

    Caro, M., Zhang, S., Riekkinen, T., Ylilammi, M., Moram, M., Lopez-Acevedo, O., ... Laurila, T. (2015). Piezoelectric coefficients and spontaneous polarization of ScAlN. Journal of Physics: Condensed Matter, 27(24), [245901]. https://doi.org/10.1088/0953-8984/27/24/245901
    Caro, Miguel ; Zhang, Siyuan ; Riekkinen, Tommi ; Ylilammi, Markku ; Moram, Michelle ; Lopez-Acevedo, Olga ; Molarius, Jyrki ; Laurila, Tomi. / Piezoelectric coefficients and spontaneous polarization of ScAlN. In: Journal of Physics: Condensed Matter. 2015 ; Vol. 27, No. 24.
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    abstract = "We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1?xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients eij , piezoelectric moduli dij and elastic constants Cij . The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.",
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    Caro, M, Zhang, S, Riekkinen, T, Ylilammi, M, Moram, M, Lopez-Acevedo, O, Molarius, J & Laurila, T 2015, 'Piezoelectric coefficients and spontaneous polarization of ScAlN', Journal of Physics: Condensed Matter, vol. 27, no. 24, 245901. https://doi.org/10.1088/0953-8984/27/24/245901

    Piezoelectric coefficients and spontaneous polarization of ScAlN. / Caro, Miguel (Corresponding Author); Zhang, Siyuan; Riekkinen, Tommi; Ylilammi, Markku; Moram, Michelle; Lopez-Acevedo, Olga; Molarius, Jyrki; Laurila, Tomi.

    In: Journal of Physics: Condensed Matter, Vol. 27, No. 24, 245901, 2015.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Piezoelectric coefficients and spontaneous polarization of ScAlN

    AU - Caro, Miguel

    AU - Zhang, Siyuan

    AU - Riekkinen, Tommi

    AU - Ylilammi, Markku

    AU - Moram, Michelle

    AU - Lopez-Acevedo, Olga

    AU - Molarius, Jyrki

    AU - Laurila, Tomi

    PY - 2015

    Y1 - 2015

    N2 - We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1?xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients eij , piezoelectric moduli dij and elastic constants Cij . The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.

    AB - We present a computational study of spontaneous polarization and piezoelectricity in ScxAl1?xN alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients eij , piezoelectric moduli dij and elastic constants Cij . The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.

    KW - ScAIN

    KW - piezoelectricity

    KW - nitride

    KW - berry phase

    KW - polarization

    U2 - 10.1088/0953-8984/27/24/245901

    DO - 10.1088/0953-8984/27/24/245901

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    JO - Journal of Physics: Condensed Matter

    JF - Journal of Physics: Condensed Matter

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    Caro M, Zhang S, Riekkinen T, Ylilammi M, Moram M, Lopez-Acevedo O et al. Piezoelectric coefficients and spontaneous polarization of ScAlN. Journal of Physics: Condensed Matter. 2015;27(24). 245901. https://doi.org/10.1088/0953-8984/27/24/245901