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A series of binary rare-earth metal germanides RE5Ge3 (RE = La, Ce, Pr and Nd) adopting the Mn5Si3-type hexagonal structure is studied. These intermetallic phases show a complex magnetic behavior. Using a modification of the local density approximation (LSDA + U) the magnetic and electronic properties of these compounds are calculated. The spin-orbit coupling (SOC) was included using a full relativistic basis. Besides the structural parameters, bonding characters, total and partial densities of state and band structures are analyzed and compared with the experimental findings. [ABSTRACT FROM AUTHOR]

We study all possibilities of vacancy that can induce the magnetism in Ca 3 BiP anti-perovskite using a full-potential linearized-augmented plane-wave calculation within the generalized gradient approximation (PBE-GGA) and a modified version proposed by Becke and Johnson (TB-mBJ) for the exchange-correlation potential. The effects of spin-orbit coupling (SOC) are also considered in this study. We have examined the effect of all cation and/or anion vacancies on the magnetic structure in this system. For Ca 3 BiP bulk non-magnetic, the calculated band structures and densities of states show a semi-metallic and semi-conductor character obtained by PBE-GGA and TB-mBJ approximations respectively. Without spin-orbit interactions, we find that Ca 3-x BiP and Ca 3-x BiP 1-x relaxed systems have magnetic moments of 2.44701 μ B and 3.96894 μ B respectively. Both approaches results show that the calcium and phosphorus vacancies are responsible for the magnetism in anti-perovskite Ca 3 BiP due to the spin-polarization that comes mainly from the valence states of the nearest atoms surrounding these vacancies. In the case of the other studied vacancies, the magnetism was not induced and all materials adopt a metallic character. Once again, the flexibility of the perovskite structure has shown its effectiveness in predicting new interesting properties in spintronics by DFT calculations. The results of this work offer a new voice toward diluted magnetic semiconductors (DMSs) from the creation of vacancies in an anti-perovskite structure Ca 3 BiP type. Image 1 [ABSTRACT FROM AUTHOR]