Effect of the surface polarization in polar perovskites studied from first principles

Abstract

The (001) surfaces of polar perovskites BaTiO${}_3$ and PbTiO${}_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost layer, where the O atoms are $>$0.1 Åabove Ti, this leads to metallic instead of the insulating behavior of the electronic states that may have important implications for multiferroic tunneling junctions.

5 Pages, 4 figures, accepted by PRB

References in corpus (5)

• Physics of thin-film ferroelectric oxides
• Theory of polarization enhancement in epitaxial BaTiO${}_3$/SrTiO${}_3$ superlattices
• Ab-initio study of BaTiO3 surfaces
• Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structure
• The nature of iron-oxygen vacancy defect centers in PbTiO3

Cited by in corpus (15)

• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Interface Electronic Structure in a Metal/Ferroelectric Heterostructure under Applied Bias
• Effects of ferroelectric polarization on surface phase diagram: an evolutionary algorithm study of the BaTiO${}_3$(001) surface
• Electrostriction coefficient of ferroelectric materials from ab initio computation
• Strong influence of the complex bandstructure on the tunneling electroresistance: A combined model and ab-initio study
• Magnetocrystalline anisotropy of Fe and Co slabs and clusters on SrTiO$\_3$ by first-principles
• Ultra-low-energy Electric field-induced Magnetization Switching in Multiferroic Heterostructures
• Comment on some articles regarding magnetization switching and computing using strain-mediated multiferroic composites
• Electric field-induced magnetization switching in interface-coupled multiferroic heterostructures: A highly-dense, non-volatile, and ultra-low-energy computing paradigm
• Effect of interfacial Cr on magnetoelectricity of Fe2/CrO2/BaTiO3(001)
• Multiferroic heterostructures for spin filter application - an ab initio study
• Impact of Ferroelectric Distortion on Thermopower in BaTiO3
• Determination of surface and interface magnetic properties for the multiferroic heterostructure Co/BaTiO3 using SPLEED and ARPES
• Externally controlled and switchable 2D electron gas at the Rashba interface between ferroelectrics and heavy $d$ metals
• Magnetic transition and spin-polarized two-dimensional electron gas controlled by polarization switching in strained CaMnO${}_3$/BaTiO${}_3$ slabs