Literature DB >> 32166205

Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO3.

John Vinson1, Terrence Jach1, Matthias Müller2, Rainer Unterumsberger2, Burkhard Beckhoff2.   

Abstract

X-ray absorption and resonant inelastic x-ray scattering measurements are carried out on lithium nitrate LiNO3. The nitrogen σ orbitals exhibit a large lifetime effect. Experimentally, this is manifest as an apparent weakening of the x-ray emission signal from these states, but a closer examination shows that instead it is due to extreme broadening. This echos previous studies on ammonium nitrate, which, despite large differences in the cation and space group, showed a similar effect associated with the nitrate. Using first-principles GW self-energy and Bethe-Salpeter equation calculations we show that this effect is due in part to short quasi-hole lifetimes for the orbitals constituting the NO σ bonds.

Entities:  

Year:  2019        PMID: 32166205      PMCID: PMC7067219          DOI: 10.1103/physrevb.100.085143

Source DB:  PubMed          Journal:  Phys Rev B            Impact factor:   4.036


  9 in total

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Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Finite temperature effects on the X-ray absorption spectra of lithium compounds: first-principles interpretation of X-ray Raman measurements.

Authors:  Tod A Pascal; Ulrike Boesenberg; Robert Kostecki; Thomas J Richardson; Tsu-Chien Weng; Dimosthenis Sokaras; Dennis Nordlund; Eamon McDermott; Alexander Moewes; Jordi Cabana; David Prendergast
Journal:  J Chem Phys       Date:  2014-01-21       Impact factor: 3.488

3.  Ab initio calculation of phonon dispersions in semiconductors.

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Journal:  Phys Rev B Condens Matter       Date:  1991-03-15

4.  Bethe-Salpeter equation calculations of core excitation spectra.

Authors:  J Vinson; J J Rehr; J J Kas; E L Shirley
Journal:  Phys Rev B Condens Matter Mater Phys       Date:  2011

5.  Quasiparticle Lifetime Broadening in Resonant X-ray Scattering of NH4NO3.

Authors:  John Vinson; Terrence Jach; Matthias Müller; Rainer Unterumsberger; Burkhard Beckhoff
Journal:  Phys Rev B       Date:  2016-07-29       Impact factor: 4.036

6.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Authors:  Stefan Grimme; Jens Antony; Stephan Ehrlich; Helge Krieg
Journal:  J Chem Phys       Date:  2010-04-21       Impact factor: 3.488

7.  Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3.

Authors:  L Weinhardt; E Ertan; M Iannuzzi; M Weigand; O Fuchs; M Bär; M Blum; J D Denlinger; W Yang; E Umbach; M Odelius; C Heske
Journal:  Phys Chem Chem Phys       Date:  2015-10-28       Impact factor: 3.676

8.  Resonant X-ray Emission of Hexagonal Boron Nitride.

Authors:  John Vinson; Terrence Jach; Matthias Müller; Rainer Unterumsberger; Burkhard Beckhoff
Journal:  Phys Rev B       Date:  2017-11-09       Impact factor: 4.036

9.  Advanced capabilities for materials modelling with Quantum ESPRESSO.

Authors:  P Giannozzi; O Andreussi; T Brumme; O Bunau; M Buongiorno Nardelli; M Calandra; R Car; C Cavazzoni; D Ceresoli; M Cococcioni; N Colonna; I Carnimeo; A Dal Corso; S de Gironcoli; P Delugas; R A DiStasio; A Ferretti; A Floris; G Fratesi; G Fugallo; R Gebauer; U Gerstmann; F Giustino; T Gorni; J Jia; M Kawamura; H-Y Ko; A Kokalj; E Küçükbenli; M Lazzeri; M Marsili; N Marzari; F Mauri; N L Nguyen; H-V Nguyen; A Otero-de-la-Roza; L Paulatto; S Poncé; D Rocca; R Sabatini; B Santra; M Schlipf; A P Seitsonen; A Smogunov; I Timrov; T Thonhauser; P Umari; N Vast; X Wu; S Baroni
Journal:  J Phys Condens Matter       Date:  2017-10-24       Impact factor: 2.333

  9 in total
  1 in total

Review 1.  Traceable Characterization of Nanomaterials by X-ray Spectrometry Using Calibrated Instrumentation.

Authors:  Burkhard Beckhoff
Journal:  Nanomaterials (Basel)       Date:  2022-06-30       Impact factor: 5.719

  1 in total

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