Electronic Structure and Magnetic Properties of Rare Earth Nitrides.

      Аннотация: The aim of this research is to perform first principles calculations on the electronic and magnetic properties of SmN and EuN as members of rare earth nitrides (RENs) family. The calculations were performed in different possible phases (rock salt, cesium chloride and zinc blende) within the framework of the density functional theory as implemented in both the wien2k and FPLO electronic codes. The PENs present an interesting class of materials on both the fundamental and application levels. For example the phenomenon of half metallicity that some of research compounds exhibit is the core of the field of spintronics, a promising field in which not only the charge of the electron but also its spin. The state of metallicity is investigated by calculating the band structure and density of states in both spin directions and by calculating the magnetic moment. The state of half metallicity is determined by the presence of a gap around Fermi energy of either of the two spin directions and an integer magnetic moment. Also the electron and spin density maps have been calculated. Taking LSDA+U into account leads to disappearance of the energy gap of spin dawn and destroying the half metallicity.

Ключевые слова: DFT, DoS, rare earth nitrides, half metallicity, spin density