Ab initio calculations of polarization, piezoelectric constants, and elastic constants of InAs and InP in the wurtzite phase

We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the III–V wurtzite structure semiconductors InAs and InP. Using the density functional theory implemented in the VASP code, we obtain polarization values–0.011 and–0.013 C/m 2 , and piezoelectric constants e 33 ( e 31 ) equal to 0.091 (–0.026) and 0.012 (–0.081) C/m 2 for structurally relaxed InP and InAs respectively. These values are consistently smaller than those of nitrides. Therefore, we predict a smaller built-in electric field in such structures.