Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles

Waghmare, U. V. ; Rabe, K. M. (1997) Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles Ferroelectrics, 194 (1). pp. 135-147. ISSN 0015-0193

Full text not available from this repository.

Official URL: http://www.tandfonline.com/doi/abs/10.1080/0015019...

Related URL: http://dx.doi.org/10.1080/00150199708016088

Abstract

An effective Hamiltonian for the antiferroelectric transition in PbZrO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of "lattice Wannier functions''. The effective Hamiltonian consists of three-component vector degrees of freedom at the Pb sites and two-component vector degrees of freedom at the oxygen sites. This effective Hamiltonian allows us to analyze the structural energetics and identify the role of various physical contributions. We find that there exists a strong competition between sets of coupled unstable modes in producing low energy states. Two such groups of instabilities found from the effective Hamiltonian are seen to be relevant to the experimental ground and intermediate states.

Item Type:Article
Source:Copyright of this article belongs to Taylor and Francis Group.
Keywords:Antiferroelectric; Effective Hamiltonian; Ferroelectricity; First Principles; Lattice Wannier Function; PbZrO3; Phase Transition; Monte Carlo Simulation
ID Code:59430
Deposited On:06 Sep 2011 05:18
Last Modified:06 Sep 2011 05:18

Repository Staff Only: item control page