Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

IR Spectroscopy of PbZr1–xTixO3 Material: A Complementary Experimental/Ab Initio Calculations Approach of a Solid Solution

“…Finally, E configuration is described by two elemental PZ sharing a corner. Note that this supercell approach has already been applied with success to cubic PZT solid solutions. ,, …”

“…Such investigations for PZT were performed, but the majority were previously dedicated on the well-known vibrations of the cubic perovskite structure. − To go further in the assignment of IR spectra through the complex phase diagram, ab initio simulations for the other crystal structures are needed. Even though some simulations are available for its structural and electronic properties ,, as well as for pure PT or PZ, no calculation for IR absorption of PbZr 1– x Ti x O 3 can be found in the literature. Indeed, for such theoretical modeling, the main difficulty lies in the diversity of the different structures and from the randomly dispersed positions of Ti and Zr atoms in the perovskite structure.…”

First principles study of hydrogen in lead zirconate titanate

“…Lead zirconate titanate (PZT) is a perovskite crystal (ABO 3 structure), with PbZr x Ti 1−x O 3 chemical formula, which is known for its excellent ferroelectric, piezoelectric and dielectric properties. PZT is used or proposed to be used in a large number of applications [1]. Hydrogen technology is currently a major research area in clean energy engineering.…”

“…Due to the spontaneous polarization caused by displacement of Zr 4+ and Ti 4+ atoms at low temperatures (see figure 1(b)) PZT has a polarization hysteresis behavior (see figure 2) which classifies it as a ferroelectric material. PZT has many advantageous properties such as high piezo electric charge coefficient, piezo electric voltage coefficient, high dielectric constant, high Curie temperature, high electro-mechanical coupling coefficient, high charge sensitivity, high energy density, good optical properties, radiation resistance, rapid response, and low mechanical loss [1,[7][8][9][10]. These properties make it appealing for many applications including ultrasonic transducers, ceramic capacitors, actuatorsused in hydrogen fuel injectors, sensors, diagnostic probes, micro-electromechanical systems, storage devices, ferroelectric random-access memories, antireflective coating, electro-optical modulators, space applications, and transformers [1,[7][8][9][10][11][12][13][14][15][16][17].…”

“…Closer to x=0.5, PZT displays its highest ferroelectric, piezoelectric, and dielectric properties. This is the boundary between the tetragonal and rhombohedral crystal structures called the morphotropic phase boundary [1,7,19,20]. In recent studies, it has been found that this is not a clear boundary but a small region.…”