4.7 Article

Crystal-field mediated electronic transitions of EuS up to 35 GPa

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Summary: The pressure-induced isostructural electronic phase transitions in EuO were studied using global-hybrid density functional theory, revealing an insulator-to-metal transition at 12 GPa and a second transition at 30-35 GPa associated with changes in the occupation of Eu d orbitals. The abrupt depopulation of e(g) symmetry orbitals along the Eu-O direction was identified as a means to alleviate electron-electron repulsion in the highly compressed structures.

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