Keywords :
density-functional theory (DFT) calculations; multiferroics; perovskites; Density-functional theory calculations; First principle calculations; First-principles investigations; Multiferroics; Phonon dispersion curves; Electronic, Optical and Magnetic Materials; Condensed Matter Physics; BiCoO3; low spin state
Abstract :
[en] Herein, from first-principles calculations, the phase diagram of the low-spin (LS) state of BiCoO3 is scrutinized. The phonon-dispersion curves of the cubic phase are analyzed to identify all the possible unstable modes and assessed the energy gain of the resulted distorted phases. In the findings, the presence of similar phases is revealed in both LS and high-spin (HS) states, including ferroelectric and octahedra rotations distortions. However, the relative energy ordering of these phases differs significantly between the two states. Notably, the energy gain from mode condensation is considerably less pronounced in the LS case compared to HS state. Furthermore, it is identified that the common Pnma phase is the ground state of the LS state of BiCoC3, closely followed by the Imma octahedra rotation phase and the R3c ferroelectric phase, hence, different from the P4mm ferroelectric ground state of the HS state.
Funding text :
The authors would like to thank Erasmus+ international Credit Mobility program (2016\u20132018 \u00E9dition). The computational resources have been provided by the Consortium des \u00C9quipements de Calcul Intensif (C\u00C9CI), funded by the Fonds de la Recherche Scientifique (F.R.S.\u2010FNRS) under grant no. 2.5020.11, and the Tier\u20101 Lucia supercomputer of the Walloon Region, infrastructure funded by the Walloon Region under the grant agreement no. 1910247 and the CDTA cloud platform.
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