Reverse Monte Carlo modeling of the atomic structure of relaxor ferroelectric Pb(Zn1/3Nb2/3)O3

被引：1

作者：

Jeong, Ilkyoung ^{[1
,2
,3
]}

机构：

[1] Pusan Natl Univ, Dept Phys Educ, Pusan 609735, South Korea

[2] Pusan Natl Univ, Res Ctr Dielect & Adv Matter Phys, Pusan 609735, South Korea

[3] Los Alamos Natl Lab, Los Alamos, NM 87545 USA

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2014年 / 64卷 / 09期

关键词：

Reverse Monte Carlo modeling; Neutron total scattering; Local structure; Relaxor ferroelectric; X-RAY; LOCAL-STRUCTURE; NEUTRON; DIFFRACTION; MOTION;

D O I：

10.3938/jkps.64.1331

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We performed reverse Monte Carlo (RMC) modeling on neutron total scattering data and obtained an atomic structure consistent with the local and the average structures of the relaxor ferroelectric Pb(Zn1/3Nb2/3)O-3. By analyzing the model structure from the RMC analysis, we found evidence for a significant off-centering of the lead ion that varied in magnitude and direction, leading to a partial ordering of polarizations over a few unit cells. We also estimated the static lattice distortion of the oxygen lattice from the bond-length distributions of atomic pairs.

引用

页码：1331 / 1335

页数：5

共 29 条

[1] Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle [J].