RT info:eu-repo/semantics/article
T1 Uncovering the magnetic properties of the AgxNiy (x + y = 55) nanoalloys in the whole composition range
A1 Aguilera del Toro, Rodrigo Humberto
A1 Alvarado Leyva, Pedro Gilberto
A1 Vega Hierro, Andrés
K1 Nanoalloys
K1 Nanoaleaciones
K1 Nanomagnetism
K1 Nanomagnetismo
K1 Density functional theory
K1 Teoría del funcional de densidad
K1 Electronic structure
K1 Estructura electrónica
AB Nickel and silver are metals with interesting properties of technological relevance: nickel is awell known ferromagnet and silver has antibacterial properties. Both exist in the face centeredcubic phase but are immiscible. In the context of alloys at the nanoscale, one can play with thesize to  ne tune a desired property, or to achieve new properties and functionalities that do notexist at the macroscopic regime. In this work, we explore how the subtle interaction betweenNi and Ag triggers the chemical order, the electronic structure, and the magnetic properties of aAgNi nanoalloy of 55 atoms, a size that can accommodate core/shell con gurations with sizableparts. Calculations are conducted within the density functional theory at the generalized gradientapproximation for exchange and correlation. We determine, in the whole composition range, thechemical order, absolute and relative stabilities by means of binding energy, excess energy andsecond energy di erence, as well as total and part-projected spin-polarized electronic densities ofstates and local charge and spin magnetic moments distribution. Ni-core/Ag-shell structures areparticularly stable, but contrary to what one would expect by simply extrapolating the propertiesof the pure Ag and Ni clusters or of pure fcc bulks, we  nd unexpected behaviors along thecomposition range, such as quenched magnetic moments in Ni, total magnetic moments essentiallycontributed in some cases by Ag, or electronic charge transfer that changes its sign depending onthe stoichiometry. These behaviors lead to magnetic transitions as a function of the composition,and di er, in some cases, from those of the smaller 13-atoms AgNi nanoalloys of the same symmetrywith which we compare, a further demonstration of the complex nature of nanostructures. Theabove trends are robust against ionization and electron capture.
PB Elsevier
SN 0304-8853
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36706
UL http://uvadoc.uva.es/handle/10324/36706
LA eng
NO Journal of Magnetism and Magnetic Materials, 2019,  vol. 474. p. 551-562
NO Producción Científica
DS UVaDOC
RD 24-nov-2024