Charge transfer studies in V3Si, Cr3Si and FeSi

Citation
S. Raj et al., Charge transfer studies in V3Si, Cr3Si and FeSi, SOL ST COMM, 110(5), 1999, pp. 275-279
Citations number
36
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SOLID STATE COMMUNICATIONS
ISSN journal
00381098 → ACNP
Volume
110
Issue
5
Year of publication
1999
Pages
275 - 279
Database
ISI
SICI code
0038-1098(1999)110:5<275:CTSIVC>2.0.ZU;2-G
Abstract
K beta-to-K alpha X-ray intensity ratios of V, Cr and Fe in pure metals and in V3Si, Cr3Si and FeSi have been measured for understanding the charge tr ansfer / delocalization phenomena in the silicide compounds. Comparison of the measured ratios for V with Multi Configuration Dirac-Fock calculations indicates a small amount of charge transfer (0.54 +/- 0.25 electrons per V atom) from vanadium to silicon in V3Si which is in qualitative agreement wi th the results of LCAO band structure calculation of Bisi and Chiao (O. Bis i and L.W. Chiao, Phys. Rev. B, 25 (1982) 4943). However, previous experime ntal studies on charge density, Compton profile and theoretical calculation s based on linear APW method suggested charge transfer from Si to V with di ffering amounts which disagree with our present result. Alternatively the r esult for V3Si can also be explained as due to rearrangement of electrons b etween 3d and 4s states of vanadium. Our result for Cr3Si suggests an incre ase of 3d electrons of Cr by about 1.02 +/- 0.32 either due to transfer of electrons from Si to Cr or transfer of electrons from 4s state to 3d state of Cr. Our experimental result for FeSi suggests no change in the valence e lectronic structure of Fe. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.