Ab initio CALCULATIONS OF POLARIZATION, PIEZOELECTRIC CONSTANTS, AND ELASTIC CONSTANTS OF InAs AND InP IN THE WURTZITE PHASE

摘要

We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the lll-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 е_(зз) (е_(з1)) 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.