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Título

Role of exchange and correlation potential in calculating x-ray absorption spectra of half-metallic alloys: Mn and Cu K-edge XANES in Cu2MnM

AutorHatada, Keisuke; Chaboy, Jesús
Palabras claveAb initio calculations
Aluminium alloys
Copper alloys
Indium alloys
Manganese alloys
Tin alloys
XANES
Fecha de publicaciónsep-2007
EditorAmerican Chemical Society
CitaciónOrganometallics 76(10): 104411.1-104411.6 (2007)
ResumenThis work reports a theoretical study of the x-ray absorption near-edge structure spectra at both the Cu and the Mn K-edge in several Cu2MnM (M=Al, Sn, and In) Heusler alloys. Our results show that ab initio single-channel multiple-scattering calculations are able to reproduce the experimental spectra. Moreover, an extensive discussion is presented concerning the role of the final state potential needed to reproduce the experimental data of these half-metallic alloys. In particular, the effects of the cluster size and of the exchange and correlation potential needed in reproducing all the experimental x-ray absorption near edge structure features are discussed
Descripción6 pages, 5 figures.-- PACS number(s) : 78.70.Dm, 61.10.Ht.-- ArXiv pre-print: http://arxiv.org/abs/0706.4370
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.76.104411
URIhttp://hdl.handle.net/10261/19263
DOI10.1103/PhysRevB.76.104411
ISSN0276-7333
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