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First-principles calculations of the optical band-gap properties of Mg1-xZnxO alloys

Nadia Abbouni 2Lilia Beldi 2Bachir Bouhafs 1,2Abderrahmane Kadri 4Pierre Ruterana 3

1. Abdus-Salam International Center for Theoretical Physics (ICTP), strada costiera, 11, Trieste 34014, Italy
2. Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
3. SIFCOM, UMR6176, CNRS-ENSICAEN, 6 Bld Maréchal Juin, Caen 14050, France
4. LEMOP, Physics Department, University of Es-Senia, Oran 31000, Algeria


Mg1-xZnxO alloys became of great interest recently, since in principle a wurtzite-rocksalt combination spans a wider range of optical band gaps than either a rocksalt-rocksalt or a wurtzite-wurtzite alloy. For example, alloys of ZnO (Eg =3.4 eV) with MgO (Eg =7.7 eV) could span a range from blue to deep UV, which is of interest for optical laser and light-emitting diode applications.

We report here on first-principles total-energy calculations of the structural and electronic properties of ZnO, MgO and ordered Mg1-xZnxO alloys in various crystal structures (CuAu-I and Luzonite) using the hybrid full-potential augmented plane-wave plus local orbitals (APW+lo) method. We have used the local-density approximation (LDA) for the exchange and correlation potential. The ground state properties, equilibrium lattice constants, bulk moduli, charge densities, band structures, and densities of states are determined.


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Presentation: Poster at E-MRS Fall Meeting 2006, Symposium F, by Bachir Bouhafs
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 14:15
Revised:   2009-06-07 00:44