A first-principles-based technique is developed to investigate the properties of Ba (Zr, Ti) O 3
relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers …

Abstract Pb (Mg 1/3 Nb 2/3) O 3 is one of the simplest members of the class of lead relaxors
and often serves as a model system for more complicated compounds. In this paper, we …

A first-principles-based effective Hamiltonian is used to investigate low-temperature
properties of Ba (Zr, Ti) O 3 relaxor ferroelectrics under an increasing dc electric field. This …

At the heart of the relaxor behavior lies the development of mesoscopic or intermediate
range order and the low frequency or relaxation dynamics associated with it. To investigate …

The study of (1− x) PbMg 1/3 Nb 2/3 O 3-x PbTiO 3 (PMN-PT) single crystals where x is 0,
0.09, 0.21, 0.28, 0.32, 0.35, and 0.38 was carried out with the use of x-ray, dielectric, and …

An isotropic P b 207 NMR spectrum corresponding to the glassy matrix with spherical shell
type Pb shifts from the cubic sites, as well as an anisotropic spectral component …

Polarization dynamics and formation of polar nanoregions (PNR) in relaxor ferroelectrics is
considered within a model of interacting short range polar clusters formed by off-center ions …

A review of the recent development and application of a first-principles-derived effective
Hamiltonian technique to the study of lead-free Ba (Zr, Ti) O 3 (BZT) relaxor ferroelectrics is …

In this article, we use first-principles density functional theory (DFT), with plane-wave
pseudopotentials, to calculate the structural, mechanical, thermal, electronic, and bonding …

Polar nano-regions (PNRs) are considered to be responsible for giant electro-optic (EO) and
piezoelectric effects, but the PNR response mechanism remains unclear. For our further …