论文信息 - Stillinger-Weber parameters for In and N atoms

Stillinger-Weber parameters for In and N atoms

Abstract A Stillinger–Weber (SW) type empirical potential for InN is presented in order to realistically describe the atomic structures of In x Ga 1− x N alloys and to calculate the deformation induced by In-rich clusters in InGaN/GaN quantum wells. The SW parameters are optimized by fitting the lattice parameters and the elastic constants of InN in wurtzite and zinc-blende structure, and comparing the energy dependence of the atomic volume in the two configurations. With these parameters, the distribution of indium in random, ordered and cluster configurations of InGaN alloys is investigated. Bond lengths, atomic energies, formation enthalpies and local deformation are calculated and compared with the experimental values.

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