Towards the search of electron electric dipole moment: correlation calculations of the P,T-violation effect in the Eu$^{++}$ cation

TL;DR

This paper calculates the effective electric field on europium cation in a crystal to aid experimental searches for the electron electric dipole moment, using high-level correlation methods to determine the enhancement coefficient.

Contribution

It introduces a high-level correlation calculation of the Eu$^{++}$ cation's effective electric field, providing a key parameter for interpreting EDM experiments in Eu-based materials.

Findings

Calculated enhancement coefficient K = -4.6

Used coupled clusters theory with scalar-relativistic and spinor restoration methods

Provided detailed computational analysis for Eu$^{++}$ in external electric field

Abstract

Recently the Eu$_{0.5}$Ba$_{0.5}$TiO$_{3}$ solid was suggested as a promising candidate for experimental search of the electron electric dipole moment. To interpret the results of this experiment one should calculate the effective electric field acting on an unpaired (spin-polarized) electrons of europium cation in the crystal because the value of this field cannot be measured experimentally. The Eu$^{++}$ cation is considered in the paper in the uniform external electric field $E_{\rm ext}$ as our first and simplest model simulating the state of europium in the crystal. We have performed high-level electronic structure correlation calculation using coupled clusters theory (and scalar-relativistic approximation for valence and outer core electrons at the molecular pseudopotential calculation stage that is followed by the four-component spinor restoration of the core electronic structure) to evaluate the enhancement coefficient $K= E_{\rm eff}/E_{\rm ext}$ (where $E_{\rm ext}$ is the applied external electric field and $E_{\rm eff}$ is the induced effective electric field acting on an unpaired electron in Eu$^{++}$). A detailed computation analysis is presented. The calculated value of $K$ is -4.6.