@article{PILO2014103,

title = {Interactions among magnetic moments in the double perovskites Sr2Fe1+xMo1−xO6},

author = {J. Pilo and E. Carvajal and R. Oviedo-Roa and M. Cruz-Irisson and O. Navarro},

url = {https://www.sciencedirect.com/science/article/pii/S0921452614006000},

doi = {https://doi.org/10.1016/j.physb.2014.07.057},

issn = {0921-4526},

year  = {2014},

date = {2014-01-01},

urldate = {2014-01-01},

journal = {Physica B: Condensed Matter},

volume = {455},

pages = {103-105},

abstract = {It is well known that every double perovskite shows a characteristic magnetic behavior, as a consequence of the interactions among the magnetic moments associated with the atoms in their cells; at the same time, the electric and magnetic properties of the bulk double perovskite Sr2FeMoO6 are well characterized. In this work we studied the iron rich compounds Sr2Fe1+xMo1−xO6, using a supercell to model such concentrations that made Fe richer perovskites by ±66.6% and ±200%. Starting from the stoichiometric double perovskite, and modifying the Fe/Mo ratio in the compound, the study of these materials were based on the calculation of the magnetic moment at each atom, as well as the partial density of states.},

note = {21st Latin American Symposium on Solid State Physics - SLAFES 2013},

keywords = {Density Functional Theory, Double perovskites, Magnetic moments},

pubstate = {published},

tppubtype = {article}

}

@article{CARVAJAL20121514,

title = {FeMo double perovskite: From small clusters to bulk material},

author = {E. Carvajal and R. Oviedo-Roa and M. Cruz-Irisson and O. Navarro},

url = {https://www.sciencedirect.com/science/article/pii/S0921510712002048},

doi = {https://doi.org/10.1016/j.mseb.2012.03.041},

issn = {0921-5107},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Materials Science and Engineering: B},

volume = {177},

number = {16},

pages = {1514-1517},

abstract = {To understand the differences in behaviour between up- and down-spin electrons observed in the half-metallic Sr2FeMoO6 double perovskite, the density of states (DOS) was studied for the (FeO6)−4 and (MoO6)−6 octahedral clusters using first-principles density functional theory within the generalised gradient approximation (GGA) scheme and the Perdew\textendashBurke\textendashErnzerhof (PBE) functional. Our results reveal that half-metallic character is present, even starting from an isolated (FeO6)−4 cluster, and is a consequence of spin decoupling of antibonding hybridisations between iron t2g states and oxygen p states (t2ga states), i.e., t2ga states lie below the Highest Occupied Molecular Orbital (HOMO) in the up-spin channel, whereas they lie above the HOMO level in the down-spin channel. The spin-induced shifting between up-spin and down-spin DOS situates the HOMO in such a way that the molecular orbitals oxygen p states (p bands) are fully spin-paired by octet electrons. Thus, the down-spin channel has metallic character because the HOMO lies just at the p bands, and the up-spin channel is semiconducting because the HOMO falls within the energy gap between the t2ga and ega bands. Finally, the (MoO6)−6 octahedron does not inhibit the perovskite half-metallic character since this cluster has a zero total spin.},

note = {Advances in Semiconducting Materials},

keywords = {Bulk material, Density Functional Theory, Double perovskites, Half-metallic ferromagnetism, Small clusters},

pubstate = {published},

tppubtype = {article}

}