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Title: Nonresonant valence-to-core x-ray emission spectroscopy of niobium

The valence-to-core (V2C) portion of x-ray emission spectroscopy (XES) measures the electron states close to the Fermi level. These states are involved in bonding, thus providing a measure of the chemistry of the material. For this paper, we show the V2C XES spectra for several niobium compounds. The Kβ" peak in the V2C XES results from the transition of a ligand 2s electron into the 1s core-hole of the niobium, a transition allowed by hybridization with the niobium 4p . This location in energy of this weak peak shows a strong ligand dependence, thus providing a sensitive probe of the ligand environment about the niobium.
Authors:
 [1] ;  [2] ;  [2] ;  [3] ;  [4] ;  [4] ;  [5] ;  [5]
  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  2. Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  3. Stony Brook Univ., NY (United States). Materials Science and Engineering Dept.
  4. Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
  5. Univ. of Sheffield (United Kingdom). Dept. of Engineering Materials
Publication Date:
Report Number(s):
BNL-203424-2018-JAAM
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1802509
Grant/Contract Number:
SC0012704; AC02-06CH11357; 16-039; EP/M026566/1
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Engineering and Physical Sciences Research Council (EPSRC); The Materials Research Collaborative Access Team (MRCAT)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; 77 NANOSCIENCE AND NANOTECHNOLOGY; first-principles calculations; local density of states; density functional theory; x-ray absorption fine structure spectroscopy; x-ray emission spectroscopy
OSTI Identifier:
1430872
Alternate Identifier(s):
OSTI ID: 1429135

Ravel, Bruce, Kropf, A. Jeremy, Yang, Dali, Wang, Mengen, Topsakal, Mehmet, Lu, Deyu, Stennett, Martin C., and Hyatt, Neil C.. Nonresonant valence-to-core x-ray emission spectroscopy of niobium. United States: N. p., Web. doi:10.1103/PhysRevB.97.125139.
Ravel, Bruce, Kropf, A. Jeremy, Yang, Dali, Wang, Mengen, Topsakal, Mehmet, Lu, Deyu, Stennett, Martin C., & Hyatt, Neil C.. Nonresonant valence-to-core x-ray emission spectroscopy of niobium. United States. doi:10.1103/PhysRevB.97.125139.
Ravel, Bruce, Kropf, A. Jeremy, Yang, Dali, Wang, Mengen, Topsakal, Mehmet, Lu, Deyu, Stennett, Martin C., and Hyatt, Neil C.. 2018. "Nonresonant valence-to-core x-ray emission spectroscopy of niobium". United States. doi:10.1103/PhysRevB.97.125139.
@article{osti_1430872,
title = {Nonresonant valence-to-core x-ray emission spectroscopy of niobium},
author = {Ravel, Bruce and Kropf, A. Jeremy and Yang, Dali and Wang, Mengen and Topsakal, Mehmet and Lu, Deyu and Stennett, Martin C. and Hyatt, Neil C.},
abstractNote = {The valence-to-core (V2C) portion of x-ray emission spectroscopy (XES) measures the electron states close to the Fermi level. These states are involved in bonding, thus providing a measure of the chemistry of the material. For this paper, we show the V2C XES spectra for several niobium compounds. The Kβ" peak in the V2C XES results from the transition of a ligand 2s electron into the 1s core-hole of the niobium, a transition allowed by hybridization with the niobium 4p . This location in energy of this weak peak shows a strong ligand dependence, thus providing a sensitive probe of the ligand environment about the niobium.},
doi = {10.1103/PhysRevB.97.125139},
journal = {Physical Review B},
number = 12,
volume = 97,
place = {United States},
year = {2018},
month = {3}
}

Works referenced in this record:

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502