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Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method
Journal article   Peer reviewed

Lattice dynamics and electrical properties of wurtzite ZnO determined by a density functional theory method

Zhi Gen Yu, Hao Gong and Ping Wu
Journal of crystal growth, Vol.287(1), pp.199-203
18/01/2006

Abstract

A1. Computer simulation B2. Semiconducting II–VI materials
We calculated the lattice dynamics and electronic structure of wurtzite ZnO using a density functional theory method. The theoretical values for lattice constants, internal parameters, bulk modules and the pressure-dependence phonon frequency of the A 1 TO phonon are in excellent agreement with experimental ones. Analysis on the ground charge density predicts a possible doping new path for p-type ZnO.

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