Atomistic Simulations of Phase Transition Properties of Pb(Zr1-xTix)O3 at Finite Temperatures

 

Chandan Kumar Vishwakarma and Brajesh Kumar Mani

 

Department of Physics, Indian Institute of Technology Delhi, New Delhi-110016 phz178405[at]physics.iitd.ac.in

 

Ferroelectric relaxors display several anomalous properties and phases not present in the conventional ferroelectrics [1, 2]. They are promising candidates for numerous applications in different sectors technology and industries. In this context, the perovskite Pb(Zr1-xTix)O3 is an important material with a very rich phase diagram and remarkably high electromechanical coefficients near the morphotropic phase boundary region. While this material is very well studied experimentally, there are very few computational results available at finite temperatures. This perhaps is attributed to the fact that the finite temperatures simulations are nontrivial, specially, because the widely used density functional theory is limited to zero Kelvin only. In this work, we have used the effective Hamiltonian based derived force-field and have done the Monte Carlo simulations to study the properties of Pb(Zr1- xTix)O3 at finite temperatures.

 

[1] L. Eric Cross. Relaxor ferroelectrics: An overview. Ferroelectrics, 151(1):305-320, 1994. [2] K. Uchino. Ferroelectric devices. Marcel Dekker, (New York), 2000.