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Journal Articles Physical Chemistry Chemical Physics Year : 2023

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

Abstract

The relative stability of various phases of five AVF 3 compounds (A = Li, Na, K, Rb and Cs) is investigated starting from the cubic (C) Pm 3̄ m (221) prototype structure, with five atoms (one formula unit) in the primitive cell.
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hal-04446016 , version 1 (08-02-2024)

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Fabien Pascale, Neveen Atallah, Khaled El-Kelany, Klaus Doll, Roberto Dovesi. The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation. Physical Chemistry Chemical Physics, 2023, 25 (18), pp.12961-12973. ⟨10.1039/D3CP00181D⟩. ⟨hal-04446016⟩
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