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

Abstract

We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected implementation of density functional theory we obtain polarization values of we obtain polarization values of -0.05, -0.17 and -0.10 C/m${}^2$, and piezoelectric constants, $e_{33}$ ($e_{31}$) of 1.34 (-0.57), 2.26 (-0.38) and 1.67 (-0.48) C/m${}^2$ for structurally relaxed ZnO, MgO and CdO respectively. These properties are consistently larger in magnitude than the corresponding GaN, AlN and InN analogues. Therefore we predict that larger internal fields will be attainable in ZnO-based polarization field effect transistors than in equivalent GaN-based devices.

7 pages, 2 figures, 3 tables

References in corpus (3)

• First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
• Non-linear macroscopic polarization in III-V nitride alloys
• A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Cited by in corpus (6)

• Magnetic interactions in transition metal doped ZnO : An abinitio study
• First-principles study of polarization in ZnMgO
• Local structure evolution in polycrystalline Zn${}_{1-x}$Mg${}_x$O ($0\le x\le 0.15$) studied by Raman and by synchrotron x-ray pair distribution analysis
• Electrostatic stability of insulating surfaces: Theory and applications
• Synchrotron X-ray study of polycrystalline wurtzite Zn1-xMgxO (0 <= x <= 0.15): Evolution of crystal structure and polarization
• Local structures of polar wurtzites Zn_{1-x}Mg_{x}O studied by Raman and {67}Zn/{25}Mg NMR spectroscopies and by total neutron scattering