Abstract
The objective of this work is to study theoretically the structural, electronic, magnetic, and optical characteristics of ErN and TmN in the hexagonal structure for the first time. In order to help understanding and provide a thorough description of physicals properties of ErN and TmN compounds, we employ one of the most accurate approaches (Full-potential linearized augmented plane wave (FP-LAPW+lo) in this study, and to assess the correlation of local electrons, the LSDA+U (U is the onsite Coulomb energy) type calculation is frequently used. This theoretical result indicates that these materials (ErN and TmN) are found to be ferromagnetic semiconductors, and have an indirect band gap of 2.31 eV and 2.24 eV respectively with a total magnetic moment of 3.00 µB and 1.99 µB for ErN and TmN respectively. This study computes and discusses optical features such as dielectric function, refraction coefficient, and extinction coefficient.
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