Finite Temperature Properties of KTaO$_3$ Thin Films from First-Principles

ORAL

Abstract

Thin films made of the incipient ferroelectric KTaO$_3$ are studied using a parameterized effective Hamiltonian, $H_{\rm eff}$. Quantum effects are turned off and on by performing classical Monte Carlo and, path integral quantum Monte Carlo simulations respectively. The films are simulated to be grown along the [001] pseudo-cubic direction. Different electrical and mechanical boundary conditions are investigated. Particular striking predictions are (1) that, unlike in the bulk, quantum effects are unable to suppress ferroelectricity in KTaO$_3$ thin films and, (2) the formation of complex ferroelectric nanodomains, depending on the boundary conditions.\\ This work is supported by ONR grants N 00014-01-1-0365, N 00014-04-1-0413 and N 00014-01-1-0600 and NSF grants DMR-9983678 and DMR-0404335

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Authors

  • Alireza Akbarzadeh

  • Laurent Bellaiche

    University of Arkansas, Physics Department, University of Arkansas, Fayetteville, AR - 72701., Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA

  • Kevin Leung

    Sandia Laboratories, NM

  • Jorge \'I\~niguez

    NIST Center for Neutron Research

  • David Vanderbilt

    Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA, Department of Physics and Astronomy Rutgers, The State University of New Jersey, NJ 08854-8019, USA, Rutgers University, Rutgers University,NJ