Molecular dynamics investigations on the size-dependent ferroelectric behavior of BaTiO3 nanowires

Validated by ab initio simulations on the spontaneous polarization, the molecular dynamics method is used to investigate the size effect on the polarization distribution, hysteresis behaviors and Curie temperatures of BaTiO3 nanowires. A quasi-axisymmetric radial distribution of polarization in the cross-section plane is disclosed. It is also found that there exist three typical polarization distribution scenarios for different wire diameters, and thus two critical diameters can be identified. Moreover, unusual stepwise hysteresis loops, and core–shell polarization structures with opposite polarization directions at the outer and inner regions of the nanowire are revealed in our simulations. This study on the atomic level polarization evolution may help us to understand the ferroelectric properties of nanowires.

[1]  T. Kitamura,et al.  Ab initio study of ferroelectricity in edged PbTiO3 nanowires under axial tension , 2009 .

[2]  D. Fang,et al.  The size and strain effects on the electric-field-induced domain evolution and hysteresis loop in ferroelectric BaTiO3 nanofilms , 2008 .

[3]  D. Fang,et al.  Systematic study of the ferroelectric properties of Pb(Zr0.5Ti0.5)O3 nanowires , 2008 .

[4]  A. Kolesnikov,et al.  Large phonon band gap inSrTiO3and the vibrational signatures of ferroelectricity inATiO3perovskites: First-principles lattice dynamics and inelastic neutron scattering , 2008, 0803.1729.

[5]  Daining Fang,et al.  Size-dependent ferroelectric behaviors of BaTiO3 nanowires , 2008 .

[6]  Min-Feng Yu,et al.  Axial polarization switching in ferroelectric BaTiO3 nanowire , 2007 .

[7]  J. Scott,et al.  Applications of Modern Ferroelectrics , 2007, Science.

[8]  Min-Feng Yu,et al.  One-dimensional ferroelectric monodomain formation in single crystalline BaTiO3 nanowire , 2006 .

[9]  James F. Scott,et al.  Ferroelectric domain periodicities in nanocolumns of single crystal barium titanate , 2006 .

[10]  Hongkun Park,et al.  Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires. , 2006, Nano letters.

[11]  I. Naumov,et al.  Spontaneous polarization in one-dimensional Pb(ZrTi)O3 nanowires. , 2005, Physical review letters.

[12]  C. Mueller,et al.  A LARGE SCALE PRODUCTION TEST OF THIN FILM Ba x Sr 1−x TiO 3 MICROWAVE PHASE SHIFTERS FABRICATED ON LaAlO3 SUBSTRATES , 2005 .

[13]  Zhigang Wu,et al.  More accurate generalized gradient approximation for solids , 2005, cond-mat/0508004.

[14]  J. Junquera,et al.  Finite-size effects in BaTiO3 nanowires , 2005, cond-mat/0503362.

[15]  K. Rabe,et al.  Physics of thin-film ferroelectric oxides , 2005, cond-mat/0503372.

[16]  M. Cantoni,et al.  Piezoelectric Response and Polarization Switching in Small Anisotropic Perovskite Particles , 2004 .

[17]  Hongkun Park,et al.  Ferroelectric Properties of Individual Barium Titanate Nanowires Investigated by Scanned Probe Microscopy , 2002 .

[18]  D. Sánchez-Portal,et al.  The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0104182.

[19]  U. Gösele,et al.  Polarization imprint and size effects in mesoscopic ferroelectric structures , 2001 .

[20]  M. Sepliarsky,et al.  Atomistic modelling of BaTiO3 based on first-principles calculations , 1999 .

[21]  James F. Scott,et al.  The Physics of Ferroelectric Memories , 1998 .

[22]  D. Vanderbilt,et al.  Giant LO-TO splittings in perovskite ferroelectrics. , 1994, Physical review letters.

[23]  D Fincham,et al.  Shell model simulations by adiabatic dynamics , 1993 .

[24]  Soler,et al.  Optimal meshes for integrals in real- and reciprocal-space unit cells. , 1992, Physical review. B, Condensed matter.

[25]  G. Kugel,et al.  Lattice dynamics of BaTiO3 in the cubic phase , 1989 .

[26]  D. Bauerle,et al.  Origin of Raman Scattering and Ferroelectricity in Oxidic Perovskites , 1976 .

[27]  R. Cowley,et al.  Lattice Dynamics and Phase Transitions of Strontium Titanate , 1964 .

[28]  H. H. Wieder,et al.  Electrical Behavior of Barium Titanatge Single Crystals at Low Temperatures , 1955 .

[29]  A. C. Lawson,et al.  Structures of the ferroelectric phases of barium titanate , 1993 .

[30]  J. Duchesne,et al.  Errata: ``Raman Spectrum of Tetraethyl Orthosilicate'' and ``Raman Spectrum of Trimethyl Silicon Chloride'' , 1949 .