Ferroelectricity in perovskitelikeNaCaF3predictedab initio

Theoretical investigation of structural, elastic, electronic, and thermal properties of KCaF3, K0.5Na0.5CaF3 and NaCaF3 Perovskites

“…As there are no experimental data available for the band gap and the valence band widths in literature, a comparison of our results with other theoretical data is also given in the same table.Using LDA-mbj for KCaF 3 and NaCaF 3 , we have found results of calculated energy gaps in a good agreement with G. Murtaza et al[21] and Edwardson P J et al[22] results LDA-mbj and GGA-PBE respectively. There are no calculations or experimental data, nevertheless our data results for the valence band widths are similar to each other.…”

“…al. [22] performed molecular dynamic simulations for NaCaF 3 to predict their electronic, structural and vibrational properties and they predicted that NaCaF 3 will have the same importance if it could be formed experimentally. Using pulsed laser, recently, Smith et.…”

Origin of ferroelectricity in the multiferroic barium fluoridesBaMF4: A first principles study

“…52 The idea that ionic polarizability is, in general, not necessary for achieving ferroelectricity was already formulated in Ref. 53, when a ferroelectric ground state was predicted for perovskite-like NaCaF 3 on the basis of atomistic simulations using Gordon-Kim pair potentials. 54 Since the possibility of covalent bond formation is excluded within this method, it became clear that a different mechanism is driving the ferroelectric distortion in NaCaF 3 .…”

Ultra‐low fired fluoride composite microwave dielectric ceramics and their application for BaCuSi2O6‐based LTCC

“…The relative densities of LB, LCB, LSB, and LMB are lower than 90%. The main phase of these four composite ceramics is LiBaF 3 , which has an anti‐perovskite structure . The theoretical density of LiBaF 3 is 5.24 g/cm 3 , which is rarely reported.…”