Evolution of the structure and thermodynamic stability of the BaTiO3(001) surface

被引：102

作者：

Kolpak, Alexie M. ^{[1
]}

Li, Dongbo ^{[2
]}

Shao, Rui ^{[2
]}

Rappe, Andrew M. ^{[1
]}

Bonnell, Dawn A. ^{[2
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

[2] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.101.036102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We report a series of new surface reconstructions on BaTiO3(001) as a function of environmental conditions, determined via scanning tunneling microscopy and low energy electron diffraction. Using density functional theory calculations and thermodynamic modeling, we construct a surface phase diagram and determine the atomic structures of the thermodynamically stable phases. Excellent agreement is found between the predicted phase diagram and experiment. The results enable prediction of surface structures and properties under the entire range of accessible environmental conditions.

引用

页数：4

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