Year-2017 nuclear quadrupole moments

P Pyykkö - Molecular Physics, 2018 - Taylor & Francis
ABSTRACT A 'year-2017'set of nuclear quadrupole moments, Q, is presented. Compared to
the previous,'year-2008'set, a major revision of the value, or an improvement of the accuracy …

Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl3 or Fe4Al13 and Fe2Al5 or Fe2Al5+ x

A Van Alboom, B Lemmens, B Breitbach… - Surface and Coatings …, 2017 - Elsevier
Until now, several different chemical formulae are used to refer to the intermetallic θ-and η-
layers formed at the surface of hot-dip aluminized steel. To clear up the subsequent …

Free Molecule Studies by Perturbed Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments

H Haas, J Röder, JG Correia, J Schell, AS Fenta… - Physical Review Letters, 2021 - APS
Accurate nuclear quadrupole moment values are essential as benchmarks for nuclear
structure models and for the interpretation of experimentally determined nuclear quadrupole …

Ab initio calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe2O4

JJM Quintero, CER Torres, LA Errico - Journal of Alloys and Compounds, 2018 - Elsevier
In this work we present an ab initio study of structural, electronic, magnetic and hyperfine
properties of pristine Zn-ferrite (ZnFe 2 O 4, ZFO). Density Functional Theory calculations …

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

H Haas, SPA Sauer, L Hemmingsen, V Kellö… - Europhysics …, 2017 - iopscience.iop.org
The nuclear quadrupole moment $(Q) $ of the 5/2+ isomeric state of 111 Cd, of particular
importance to the interpretation of Perturbed Angular Correlation experiments in condensed …

Investigation of Ni/Ni3C Nanoparticle Synthesis for Application as a Catalyst in Carbon Nanostructure Growth

CWC Silva, GA Cabrera-Pasca, KS Souza… - ACS Applied Nano …, 2023 - ACS Publications
The synthesis of functional Ni/Ni3C nanoparticles has attracted significant interest,
especially in the field of electrocatalysis, where these promising nanoparticles are employed …

High order relativistic corrections on the electric field gradient within the LRESC formalism

JJ Aucar, AF Maldonado, JI Melo - The Journal of Chemical Physics, 2022 - pubs.aip.org
In this work, we present relativistic corrections to the electric field gradient (EFG) given by the
Linear Response Elimination of the Small Component (LRESC) scheme at 1/c 2 order and …

Towards an ab initio theory for the temperature dependence of electric field gradients in solids: Application to hexagonal lattices of Zn and Cd

AV Nikolaev, NM Chtchelkatchev, DA Salamatin… - Physical Review B, 2020 - APS
Based on ab initio band-structure calculations we formulate a general theoretical method for
description of the temperature dependence of an electric-field gradient in solids. The method …

Locally symmetric oxygen vacancy around Cd impurities in

WL Ferreira, LFD Pereira, OFS Leite Neto, LS Maciel… - Physical Review B, 2021 - APS
A detailed investigation of the electronic structure in the neighborhood of Cd impurities in
CeO 2 has been performed by ab initio calculations to elucidate the interplay between the …

Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (111In → )111Cd-Doped SnO2 Semiconductor: Ab Initio …

GN Darriba, EL Muñoz, AW Carbonari… - The Journal of …, 2018 - ACS Publications
In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both
experimentally, by measuring the temperature dependence of the electric quadrupole …