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Updated: Jul 13, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3
Weidong Luo1, Alberto Franceschetti, Maria Varela
1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
Abstract:
The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO(3). We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.
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