Abstract-TERAHERTZ DIELECTRIC RESPONSE AND COUPLED DYNAMICS OF FERROELECTRICS AND MULTIFERROICS FROM EFFECTIVE HAMILTONIAN SIMULATIONS

DAWEI WANG

Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an 710049, P. R. China

JEEVAKA WEERASINGHE

Physics Department, University of North Texas, Denton, Texas 76205, USA

ABDULLAH ALBARAKATI

Physics Department, The University College at Al-Gammom, Umm Al-Qura University Makkah, Saudi Arabia

L. BELLAICHE

Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA

http://www.worldscientific.com/doi/abs/10.1142/S0217979213300168

Ferroelectric and multiferroic materials form an important class of functional materials. Over the last 20 years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In recent years, effective Hamiltonian approaches were combined with molecular dynamics (MD) methods to investigate terahertz dynamical properties of various perovskites. With this combination, a variety of ferroelectric and multiferroic materials, including BaTiO₃, Ba(Sr, Ti)O₃, Pb(Zr, Ti)O₃, BiFeO₃ and SrTiO₃ bulks and films have been simulated, which led to the understanding of complex phenomena and discovery of novel effects. In this paper we first provide technical details about effective Hamiltonians and MD simulation method. Then, we present applications of the combination of these two techniques to different perovskites. Finally, we briefly discuss possible future directions of this approach.

Read More: http://www.worldscientific.com/doi/abs/10.1142/S0217979213300168