Abstract
We report first-principles density functional calculations of the polarizations, piezoelectric stress constants, and elastic constants for the II-VI oxides MgO, ZnO, and CdO in the wurtzite structure. Using our pseudopotential self-interaction corrected implementation of density functional theory, we obtain polarization values of −0.060, −0.022, and −0.10 C/m2, and piezoelectric constants, e33 (e31) of 1.64 (−0.58), 1.34 (−0.57), and 1.67 (−0.48) C/m2 for structurally relaxed MgO (with its in-plane lattice parameter fixed to that calculated for ZnO), ZnO, and CdO, respectively. The large polarization gradients between the end-point compounds in the MgO-ZnO-CdO system augur well for the production of large internal fields in ZnO-based polarization field effect transistors.
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Gopal, P., Spaldin, N.A. Polarization, piezoelectric constants, and elastic constants of ZnO, MgO, and CdO. J. Electron. Mater. 35, 538–542 (2006). https://doi.org/10.1007/s11664-006-0096-y
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DOI: https://doi.org/10.1007/s11664-006-0096-y