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

60 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

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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

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KW - berry phase

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

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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