Electride properties of ternary silicide and germanide of la and Ce

Alexey A. Dyachenko, Alexey V. Lukoyanov, Vladimir I. Anisimov, Artem R. Oganov

Результат исследований: Вклад в журналСтатьярецензирование

1 Цитирования (Scopus)


We present a theoretical study of the electronic, spectral, and magnetic properties of ternary REScSi and REScGe (RE=La,Ce) compounds based on the DFT+DMFT method combining Density Functional Theory with Dynamical Mean-Field Theory. In this work, we find that Ce-based compounds, similar to LaScSi, exhibit electride-like features. Our calculations reveal that not only silicide REScSi compounds, but also their germanide REScGe analogs, exhibit high interstitial density characteristic of electrides. Remarkably, we find that both rare-earth 5d and scandium 3d contribute electrons to the strongly localized interstitial electron density, which can be considered as an electride anion with pronounced s symmetry. In addition, we show that the Ce-based compounds show effects of strong electronic correlations in the 4f shell of cerium ions and strongly resemble those of γ-Ce.

Язык оригиналаАнглийский
Номер статьи085146
ЖурналPhysical Review B
Номер выпуска8
СостояниеОпубликовано - 15 февр. 2022


Подробные сведения о темах исследования «Electride properties of ternary silicide and germanide of la and Ce». Вместе они формируют уникальный семантический отпечаток (fingerprint).