30 citations
2 papers
cond-mat.mtrl-sci2020★ 15 cited
Local polarization in oxygen-deficient LaMnO induced by charge localization in the Jahn-Teller distorted structure
Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show th…
cond-mat.mtrl-sci2017★ 30 cited
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
Andrius Merkys, Nicolas Mounet, Andrea Cepellotti +3
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. Howeve…