Resonant X-ray Emission and Valence-band Lifetime Broadening in LiNO${}_3$

Abstract

X-ray absorption and resonant inelastic x-ray scattering measurements are carried out on lithium nitrate LiNO${}_3$. The $\sigma$ orbitals around the nitrogen atoms 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 $\sigma$ bonds.

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optimized norm-conserving Vanderbilt pseudopotentials
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Band structure diagram paths based on crystallography
• Bethe-Salpeter Equation Calculations of Core Excitation Spectra
• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Interatomic force constants including the DFT-D dispersion contribution
• Effect of vibrations on the pre-edge features of x-ray absorption spectra
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Ab-initio study of structural, vibrational and optical properties of solid oxidizers

Cited by in corpus (1)

• All-electron many-body approach to resonant inelastic x-ray scattering