Ab Initio Calculation of Electronic Structure and Magnetic Properties of Rare Earth Nitride Using LDA+U Approach: EuN and GaEuN

N. Kanoun-Bouayed; Souraya Goumri Said; A.E. Merad; M.B. Kanoun

doi:10.4028/www.scientific.net/MSF.609.167

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Characterization of Thin Layer SnO₂/Glass by Neutrons Reflectometry
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Study of the On-Surface Diffusion of the Ternary System Au/Pd/Si (111)
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Ab Initio Calculation of Electronic Structure and Magnetic Properties of Rare Earth Nitride Using LDA+U Approach: EuN and GaEuN
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HomeMaterials Science ForumMaterials Science Forum Vol. 609Ab Initio Calculation of Electronic Structure and...

Ab Initio Calculation of Electronic Structure and Magnetic Properties of Rare Earth Nitride Using LDA+U Approach: EuN and GaEuN

Abstract:

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.