The role of the A monovalent cation in the AVF<sub>3</sub> perovskite series. A quantum mechanical investigation

Pascale, Fabien; Atallah, Neveen I.; El‐Kelany, Khaled E.; Doll, K.; Dovesi, Roberto

doi:10.1039/d3cp00181d

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp00181d

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The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation

Fabien Pascale

Neveen I. Atallah

Khaled E. El‐Kelany

et al.

Abstract: The relative stability of various phases of ﬁve AVF3compounds (A=Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm3̄m (221) prototype structure, with ﬁve atoms (one...

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The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation

Abstract: The relative stability of various phases of ﬁve AVF3compounds (A=Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm3̄m (221) prototype structure, with ﬁve atoms (one...

Cited by 2 publications

References 31 publications

Unlocking the power of lithium trifluoride, LiMF3 (M = Mn, Co, Fe, Ni, and V), materials through DFT: a paradigm shift in electrode candidates for high-performance Li-ion batteries

Unlocking the power of lithium trifluoride, LiMF3 (M = Mn, Co, Fe, Ni, and V), materials through DFT: a paradigm shift in electrode candidates for high-performance Li-ion batteries

First principle evaluations on perovskite-type sodium trifluorides, NaMF3 (M= V, Mn, Fe, Co, Ni, and Cu), as electrode materials for Na-ion batteries

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The role of the A monovalent cation in the AVF3 perovskite series. A quantum mechanical investigation

Abstract: The relative stability of various phases of ﬁve AVF3compounds (A=Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm3̄m (221) prototype structure, with ﬁve atoms (one...

Cited by 2 publications

References 31 publications

Unlocking the power of lithium trifluoride, LiMF3 (M = Mn, Co, Fe, Ni, and V), materials through DFT: a paradigm shift in electrode candidates for high-performance Li-ion batteries

Unlocking the power of lithium trifluoride, LiMF3 (M = Mn, Co, Fe, Ni, and V), materials through DFT: a paradigm shift in electrode candidates for high-performance Li-ion batteries

First principle evaluations on perovskite-type sodium trifluorides, NaMF3 (M= V, Mn, Fe, Co, Ni, and Cu), as electrode materials for Na-ion batteries

Contact Info

Product

Resources

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The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation