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A database to enable discovery and design of piezoelectric materials.

de Jong M, Chen W, Geerlings H, Asta M, Persson KA - Sci Data (2015)

Bottom Line: The results are compared to select experimental data to establish the accuracy of the calculated properties.The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available.In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

View Article: PubMed Central - PubMed

Affiliation: Department of Materials Science and Engineering, University of California , Berkeley, California 94720, USA.

ABSTRACT
Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

No MeSH data available.


Related in: MedlinePlus

Plot of experimental versus calculated piezoelectric constants.Comparison of experimental and calculated piezoelectric constants  for a selected set of systems, with calculated Pearson correlation coefficient r and Spearman correlation coefficient ρ reported.
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f7: Plot of experimental versus calculated piezoelectric constants.Comparison of experimental and calculated piezoelectric constants for a selected set of systems, with calculated Pearson correlation coefficient r and Spearman correlation coefficient ρ reported.

Mentions: The comparison of calculated and experimental values for the piezoelectric constants are shown in Fig. 7. The points represent the quantity , which represent the maximum attainable piezoelectric response (over all crystallographic directions) and is derived directly from the calculated and experimentally determined piezoelectric tensors. In the plot, lines are shown indicating relative differences between computation and experiment of ±25%. A threshold of 25% is chosen since this represents a typical discrepancy between experiment and calculation for the case of piezoelectric constants. Note that this is true in particular for compounds with relatively large piezoelectric constants. The inset of Fig. 7 shows that for values below roughly 0.4 C/m2, percentage errors are much larger. The same trend was observed in our recent work on elastic constants34, although for piezoelectric constants, the discrepancies between our DFT-calculations and experiments tend to be larger. Discrepancies between experiment and calculation of over 25% are identified for 16 systems, which are (in order from high to low discrepancies): ZnS, GaP, InP, BeO, BP, CdTe, InAs, SiBiO, InSb, GaSb, AlSb, GaAs, CdS, BN, AlN and CuCl.


A database to enable discovery and design of piezoelectric materials.

de Jong M, Chen W, Geerlings H, Asta M, Persson KA - Sci Data (2015)

Plot of experimental versus calculated piezoelectric constants.Comparison of experimental and calculated piezoelectric constants  for a selected set of systems, with calculated Pearson correlation coefficient r and Spearman correlation coefficient ρ reported.
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC4587372&req=5

f7: Plot of experimental versus calculated piezoelectric constants.Comparison of experimental and calculated piezoelectric constants for a selected set of systems, with calculated Pearson correlation coefficient r and Spearman correlation coefficient ρ reported.
Mentions: The comparison of calculated and experimental values for the piezoelectric constants are shown in Fig. 7. The points represent the quantity , which represent the maximum attainable piezoelectric response (over all crystallographic directions) and is derived directly from the calculated and experimentally determined piezoelectric tensors. In the plot, lines are shown indicating relative differences between computation and experiment of ±25%. A threshold of 25% is chosen since this represents a typical discrepancy between experiment and calculation for the case of piezoelectric constants. Note that this is true in particular for compounds with relatively large piezoelectric constants. The inset of Fig. 7 shows that for values below roughly 0.4 C/m2, percentage errors are much larger. The same trend was observed in our recent work on elastic constants34, although for piezoelectric constants, the discrepancies between our DFT-calculations and experiments tend to be larger. Discrepancies between experiment and calculation of over 25% are identified for 16 systems, which are (in order from high to low discrepancies): ZnS, GaP, InP, BeO, BP, CdTe, InAs, SiBiO, InSb, GaSb, AlSb, GaAs, CdS, BN, AlN and CuCl.

Bottom Line: The results are compared to select experimental data to establish the accuracy of the calculated properties.The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available.In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

View Article: PubMed Central - PubMed

Affiliation: Department of Materials Science and Engineering, University of California , Berkeley, California 94720, USA.

ABSTRACT
Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

No MeSH data available.


Related in: MedlinePlus