Chemical potential shift of Fe_3−xV_xSi studied by hard x-ray photoemission

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Y. T. Cui,¹ A. Kimura,¹ K. Miyamoto,¹ M. Taniguchi,^1,2 T. Xie,² S. Qiao,^2,3 K. Shimada,² H. Namatame,² E. Ikenaga,⁴ K. Kobayashi,⁵ Hsin Lin,⁶ S. Kaprzyk,⁷ A. Bansil,⁶ O. Nashima,⁸ and T. Kanomata⁸
¹Graduate School of Science, Hiroshima University, Higashi-Hiroshima 739-8526, Japan
²Hiroshima Synchrotron Radiation Center, Hiroshima University, Higashi-Hiroshima 739-0046, Japan
³Advanced Materials Laboratory, Physics Department and Surface Physics Laboratory, Fudan University, Shanghai 200433, China
⁴Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198, Japan
⁵National Institute for Materials Science, SPring-8, Sayo, Hyogo 679-5198, Japan
⁶Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA
⁷Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA and Faculty of Physics and Nuclear Techniques, Academy of Mining and Metallurgy, al. Mickiewicza 30, 30-073 Kraków, Poland
⁸Faculty of Engineering, Tohoku Gakuin University, Tagajo 985-8537, Japan

Received 6 May 2008; revised 21 July 2008; published 19 November 2008

Core-levelphotoemission spectra of Fe_3−xV_xSi alloys with inequivalent Fe_I and Fe_IIsites are investigated via hard x-ray photoemission spectroscopy over theentire doping range x=0–1. All the measured 1s core-level peaksare found to shift to higher binding energy with increasingV concentration. First-principles, all electron charge- and spin-self-consistent electronic structurecomputations within the framework of the local-spin-density approximation are usedto interpret the experimental results. The measured size of energyshift in going from x=0 to 1 is consistent withthe corresponding theoretical value for the Fe_II and Si 1s corelevels, whereas for the Fe_I and V core levels thecomputed shifts are generally larger than the experimental values. Weascribe these discrepancies to the effects of the core-hole screeningin the final state which are not accounted for inthe computations. In a rigid-band model the chemical potential andthe core-level binding energies are expected to decrease with Vdoping as electrons are depleted from the Fermi energy. Theobserved increase in the binding energy of core levels thussupports a picture of the electronic structure where V dopinginduces a “pseudogap” or a region of reduced density ofstates in the vicinity of the Fermi energy.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.78.205113
DOI:	10.1103/PhysRevB.78.205113
PACS:	71.20.Lp; 79.60.-i 71.20.Lp Electronic structure of crystalline intermetallic compounds 79.60.-i Photoemission and photoelectron spectra (condensed matter) YEAR: 2008
KEYWORDS:	ab initio calculations, band structure, binding energy, chemical potential, core levels, density functional theory, doping, electronic density of states, Fermi level, iron alloys, silicon alloys, vanadium alloys, X-ray photoelectron spectra

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