First‐Principles Studies on Novel Polar Oxide ZnSnO₃; Pressure‐Induced Phase Transition and Electric Properties

Covalent effects in magnetic ferroelectrics MnMO3 (M = Ti, Sn)

“…The Z * obtained for MnTiO 3 largely depart from the corresponding nominal charges (Mn 2+ , Ti 4+ , and O 2− ) especially for Ti and O, indicating the important role played by the strong Ti–O hybridization in driving the FE transition. In addition to this, we note that in MnTiO 3 a global decrease of the charges in the FE phase, especially along the polar direction (the c ‐axis direction in the hexagonal setting), in analogy to what has been observed in the covalent ferroelectric LiNbO 3 . In contrast, the dynamical charges in MnSnO 3 are almost identical to the nominal ionic one (Mn 2+ , Sn 4+ , and O 2− ), in agreement with the conclusion of the previously given PCM analysis, and again in analogy with the case of CdPbO 3 .…”

“…The HSE approach predicts a slightly smaller spontaneous polarization for MnTiO 3 , 88.8 μ C/cm 2 , probably due to the fact that HSE scheme delivers slightly smaller FE displacements. For MnSnO 3 , GGA + U and HSE give similar values, 59.1 and 56.0 μ C/cm 2 , respectively, comparable to the corresponding ferroelectric polarization in CdPbO 3 (52.3 μ C/cm 2 obtained by HSE) and ZnSnO 3 (56.9 μ C/cm 2 obtained by GGA) . Additionally, in Figure a, we also compared the ferroelectric polarization obtained through the BPT with the corresponding point charge model ( P PCM ) values.…”

Intrinsic anomalous ferroelectricity in vertically aligned LiNbO3-type ZnSnO3 hybrid nanoparticle-nanowire arrays

“…3,4 As a Pb-free alternative material, the noncentrosymmetric (NCS) complex oxide ZnSnO 3 with LiNbO 3 -type R3c phase (LN-type ZnSnO 3 ) has attracted considerable attention due to its symmetrydependent polarization properties. [5][6][7][8][9] Theoretically, a high spontaneous polarization (%59 lC/cm 2 ) has been predicted in LN-type ZnSnO 3 . 5 Experimentally, a high remanent polarization (P r % 47 lC/cm 2 at coercive field, E c % 130 kV/cm) was reported in epitaxial LN-type ZnSnO 3 thin-films.…”

Evidence of Superior Ferroelectricity in Structurally Welded ZnSnO3 Nanowire Arrays

“…Recently, among the family of Pb‐free NCS oxides, special attention has been paid to LiNbO 3 (LN) type ZnSnO 3 , a compound formed in the R 3 c (No. 161) space group and composed of only Zn 2+ and Sn 4+ cations with the electronic configuration of (n‐1)d 10 ns 0 , primarily because of promising theoretical predictions of high spontaneous polarization of ≈ 59 μC/cm 2 that can be obtained along the c‐axis of the structurally ordered LN‐type ZnSnO 3 crystals . Subsequently, dielectric properties of polycrystalline ZnSnO 3 have been experimentally explored on the samples synthesized by a solid‐state reaction under high pressure at elevated temperatures .…”