Abstract
Two-dimensional electron gas( 2DEG) with high-mobility was found in wurtzite Zn O /Zn1- xMgxO heterostructures which probably arises from the polarization discontinuity at the Zn O /Zn1- xMgxO interface. In this paper,we studied the polarization properties of Zn1- xMgxO alloy at different Mg composition using first-principles calculations with GGA + U method,and the polarization properties were calculated according to Berry-phase method. In addition,the polarization was divided into three parts: electronic polarization,iron polarization and piezoelectric polarization. The results indicate that the piezoelectric polarization is the most important part in these contributions.
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