Influence of Zr concentration on crystalline structure and its electronic properties in the new ZrxAl1-xN compound in wurtzite phase:: An ab initio study

In the present work, we have calculated the structural and electronic properties of the new ZrxAl1-xN compound in wurtzite phase for x = 0.25, 0.50 and 0.75. The study is based on density functional theory (DFT) with augmented plane wave plus local orbitals method for calculating crystal properties (FP-LAPW). Based on the graphs of the energy versus the crystal unitary cell volume for each x. we concluded that the structural properties vary with x. Special analysis is made on the bond lengths Zr-N and Al-N. And based on the relations of dispersion, we see that the electronic properties vary substantially with x. A remarkable fact is that we predict a possible semiconductor-metal transition for any x <= 0.25. (C) 2007 Elsevier Ltd. All rights reserved.