Polarization, piezoelectric constants, and elastic constants of ZnO, MgO, and CdO

By P. Gopal, N. Spaldin. 2005

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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.

Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/5cbfdb5affe648d10d8ae3e55bff484b1eb32562