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A first-principle analysis on the properties of MgxZn1-xO alloys

DEPING XIONG1,* , XINGUI TANG1, WEIREN ZHAO1, TIEDONG CHENG1, QIUXIANG LIU1

Affiliation

  1. School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China

Abstract

A first-principle calculation is used to simulate the variation of lattice constant, total energy, and band -gap of hexagonal and cubic MgxZn1-xO alloys with different Mg composition. The calculated results show the lattice constant c and the ratio c/a decrease gradually for hexagonal MgxZn1-xO with Mg composition increasing, the total energy of hexagonal MgxZn1-xO alloys is lower than, equal to, and larger than that of the cubic one, respectively, the phase transition may occur with Mg composition is 0.79. In addition, the band-gap of hexagonal MgxZn1-xO has a bowing parameter of 0.38eV and 0.51eV for ordered and random structure..

Keywords

MgZnO, First-principle calculation, Band-gap.

Submitted at: Oct. 9, 2014
Accepted at: Nov. 13, 2014

Citation

DEPING XIONG, XINGUI TANG, WEIREN ZHAO, TIEDONG CHENG, QIUXIANG LIU, A first-principle analysis on the properties of MgxZn1-xO alloys, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 11-12, pp. 1290-1294 (2014)