Ferroelectricity in perovskitelikeNaCaF3predictedab initio

Ferroelectricity in perovskitelike NaCaF3 predicted ab initio.

ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

Valley lines on total-energy surfaces for the zone-center distortions of freestanding and in-plane strained SrTiO3 are investigated with a newly developed first-principles structure optimization technique [Jpn. J. Appl. Phys. 43 (2004), 6785]. The results of numerical calculations confirmed that the ferroelectricity is induced, and the Curie temperature is increased, by applying biaxial compres...

Ab initio study of ferroelectricity in BaTiO3 nanowires

We present a density-functional theory study of finite-size effects in stoichiometric and nonstoichiometric BaTiO3 nanowires of varying cross-sectional sizes and sidewall terminations. The tendencies for axial, transverse, and toroidal ferroelectric polarization instabilities in these nanowires have been characterized and possible driving forces underlying these behaviors have been identified. ...

Reentrant ferroelectricity in liquid crystals.

The ferroelectric (Sm C*)-antiferroelectric (Sm C*A)-reentrant ferroelectric (re Sm C*) phase temperature sequence was observed for systems with competing synclinic-anticlinic interactions. The basic properties of this system are as follows: (i) the Sm C* phase is metastable in the temperature range of the Sm C*A; (ii) the helix handedness inverts at both Sm C*-Sm C*A and Sm C*A-re-Sm C* phase ...

Ferroelectricity in Simple Binary Crystals

The origin of ferroelectricity in doped binary crystals, Pb1−xGexTe, Cd1−xZnxTe, Zn1−xLixO, and Hf1−xZrxO2 is discussed, while no binary ferroelectrics have been reported except for two crystals, HCl and HBr. The ferroelectricity is induced only in doped crystals, which shows an importance of electronic modification in chemical bonds by dopants. The phenomenological and microscopic treatments a...