Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches
The structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2020-12-01
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| Series: | Annals of West University of Timisoara: Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.2478/awutp-2020-0005 |