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• W2242533422 abstract "In this work, hybrid-exchange density functional theory calculations are carried out to determine the effects of A-site doping on the electronic and magnetic properties of the manganite series La1−xCaxMnO3. This study focuses on the nature of the ground state for an ordered Ca distribution. We show that the hybrid exchange functional, B3LYP, provides an accurate and consistent description of the electronic structure for LaMnO3 and La0.75Ca0.25MnO3. The magnetic ground states for the compositions studied are predicted correctly and comparisons have been made to available experimental data. This provides a basis for a first principles description of the magnetocaloric effect in La1−xCaxMnO3." @default.
• W2242533422 created "2016-06-24" @default.
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• W2242533422 date "2013-03-13" @default.
• W2242533422 modified "2023-09-23" @default.
• W2242533422 title "A hybrid-exchange density functional study of Ca-doped LaMnO3" @default.
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• W2242533422 doi "https://doi.org/10.1063/1.4794877" @default.
• W2242533422 hasPublicationYear "2013" @default.
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