Ab initiodetermination of the nuclear quadrupole moments ofIn114,In115, andIn117

Abstract

We present here ab initio determinations of the nuclear-quadrupole moment $Q$ of hyperfine-probe-nuclear states of three different In isotopes: the ${5}^{+}$ $192\phantom{\rule{0.3em}{0ex}}\mathrm{keV}$ excited state of $^{114}\mathrm{In}$ (probe for nuclear quadrupole alignment spectroscopy), the $9∕{2}^{+}$ ground state of $^{115}\mathrm{In}$ (nuclear magnetic and nuclear quadrupole resonance probe), and the $3∕{2}^{+}$ $659\phantom{\rule{0.3em}{0ex}}\mathrm{keV}$ excited state of $^{117}\mathrm{In}$ (perturbed angular correlations probe). These nuclear-quadrupole moments were determined by comparing experimental nuclear-quadrupole frequencies to the electric field gradient tensor calculated with high accuracy at In sites in metallic indium within the density functional theory. These ab initio calculations were performed with the full-potential linearized augmented plane wave method. The results obtained for the quadrupole moments of $^{114}\mathrm{In}$ $[Q(^{114}\mathrm{In})=\ensuremath{-}0.14(1)\phantom{\rule{0.3em}{0ex}}b]$ are in clear discrepancy with those reported in the literature [$Q(^{114}\mathrm{In})=+0.16(6)\phantom{\rule{0.3em}{0ex}}b$ and $+0.739(12)\phantom{\rule{0.3em}{0ex}}b$]. For $^{115}\mathrm{In}$ and $^{117}\mathrm{In}$ our results are in excellent agreement with the literature and in the last case $Q(^{117}\mathrm{In})$ is determined with more precision. In the case of $Q(^{117}\mathrm{In})$, its sign cannot be determined because standard $\ensuremath{\gamma}\text{\ensuremath{-}}\ensuremath{\gamma}$ perturbed angular correlations experiments are not sensitive to the sign of the nuclear-quadrupole frequency.