Microscopic Description of the Ferroism in Lead-Free AlFeO3.

The microscopic origin of the ferroic and multiferroic properties of AlFeO3 have been carefully investigated. The maximum entropy method was applied to X-ray diffraction data and ab initio density functional theory calculations in order to obtain the electron density distributions and electric polarization. The study of chemical bonds shows that the bonds between Fe(3d) and O(2p) ions are anisotropic, leading to the configuration of shorter/longer and stronger/weaker bonds. This leads to electric polarization. Density of states calculations showed a magnetic polarization as a result of a weak ferromagnetic ordering. These results unambiguously show that AlFeO3 is a multiferroic material and exhibits a magnetoelectric coupling at room temperature, as has already been shown by experiments.

Compositional Design of Dielectric, Ferroelectric and Piezoelectric Properties of (K, Na)NbO3 and (Ba, Na)(Ti, Nb)O3 Based Ceramics Prepared by Different Sintering Routes.

Lead free piezoelectric materials are being intensively investigated in order to substitute lead based ones, commonly used in many different applications. Among the most promising lead-free materials are those with modified NaNbO3, such as (K, Na)NbO3 (KNN) and (Ba, Na)(Ti, Nb)O3 (BTNN) families. From a ceramic processing point of view, high density single phase KNN and BTNN ceramics are very difficult to sinter due to the volatility of the alkaline elements, the narrow sintering temperature range and the anomalous grain growth. In this work, Spark Plasma Sintering (SPS) and high-energy ball milling (HEBM), following heat treatments (calcining and sintering), in oxidative (O2) atmosphere have been used to prepare single phase highly densified KNN ("pure" and Cu2+ or Li1+ doped), with theoretical densities ρth > 97% and BTNN ceramics (ρth - 90%), respectively. Using BTTN ceramics with a P4mm perovskite-like structure, we showed that by increasing the NaNbO3 content, the ferroelectric properties change from having a relaxor effect to an almost "normal" ferroelectric character, while the tetragonality and grain size increase and the shear piezoelectric coefficients (k15, g15 and d15) improve. For KNN ceramics, the results reveal that the values for remanent polarization as well as for most of the coercive field are quite similar among all compositions. These facts evidenced that Cu2+ may be incorporated into the A and/or B sites of the perovskite structure, having both hardening and softening effects.