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Phys Rev Lett. 2010 Feb 12;104(6):065501. Epub 2010 Feb 10.

Atomic and electronic structures of GaN/ZnO alloys.

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Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F, Berkeley, California 94720, USA.


A new model Hamiltonian is developed to describe the ab initio energy differences of the nonisovalent alloy configurations based on the semiconductor electron counting rule. Monte Carlo simulations using this Hamiltonian show strong short range order of the GaN/ZnO alloy, which has significant effects on its electronic structure. We also predict further reduction of the band gap by increasing the synthesis temperature.

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