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We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results reveal the coexistence of covalent, ionic, and metallic bonding.

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Electronic and magnetic properties of the rare earth nitride EuN and Ga1-xEuxN (x = 0.0625) are studied with the full potential (linearized) augmented plane wave method plus local orbitals method. In this work we start our investigations by studying EuN using LDA and LDA+U. We will show the impact of LDA+U on the electronic properties. For Ga1-xEuxN we will present only the results related to the LDA+U method. It's found from the calculation of density of states (DOS) that the Eu-4f orbitals spin-polarize the host system and they are predominant in this diluted magnetic semi-conductor. The magnetic description is achieved by the calculation of spin densities difference contours and the magnetic moment.