Abstrakt
We inspect carefully how the positronium can be used to study the electronic structure of materials. Recent combined experimental and computational study [A.C.L.
Jones et al., Phys. Rev.
Lett. 117, 216402 (2016)] has shown that the positronium affinity can be used to benchmark the exchange-correlation approximations in copper. Here we investigate whether an improvement can be achieved by increasing the numerical precision of calculations and by employing the strongly constrained and appropriately normed (SCAN) scheme, and extend the study to other selected systems like aluminum and high entropy alloys.
From the methodological viewpoint, the computations of the positronium affinity are further refined and an alternative way of determining the electron chemical potential using charged supercells is examined.