First Principle Study on the Influence of Sr/Ti Ratio on the Atomic Structure and Dislocation Behavior of SrTiO_(3)  

作　　者：GUAN Li JIA Guo-Qi ZUO Jin-Gai LIU Qing-Bo WEI Wei GUO Jian-Xin DAI Xiu-Hong 关丽;贾国奇;左金改;刘清波;魏伟;郭建新;代秀红(College of Physical Science and Technology,Hebei University,Baoding 071002;Hebei Provincial Key Laboratory of Optic-Electronic Information Materials,Hebei University,Baoding 071002)

机构地区：[1]College of Physical Science and Technology,Hebei University,Baoding 071002 [2]Hebei Provincial Key Laboratory of Optic-Electronic Information Materials,Hebei University,Baoding 071002

出　　处：《Chinese Physics Letters》2013年第4期205-208,共4页中国物理快报（英文版）

基　　金：the Special Fund for Theoretical Physics of the National Natural Science Foundation of China under Grant No 10847116;the Postdoctoral Science Foundation of China under Grant No 20100480839;the Natural Science Foundation of Hebei Province under Grant Nos A2010000184 and E2011201092;the Natural Science Foundation of Hebei Province for Optoelectronic Materials Research Base under Grant No 08B007.

摘　　要：Using the first principle method,we investigate the influence of Sr/Ti ratio on the atomic structure and dislocation behavior of Sr_(n+1)TinO3_(n+1)(Ruddlesden–Popper phase)and Sr_(n)Ti_(n+1)O_(3n+2)(Magnéli phase).A linear lattice expansion versus the Sr/Ti ratio exhibits in the Ruddlesden–Popper and Magnéli phases.The Ruddlesden–Popper phase has lower formation energy and superior structural stability than the Magnéli phase.The two phases show different dislocation behaviors and it is found that a possibly preferred slip system<110>{110}emerges in the two phases,and the dislocations are more likely to dissociate into partial dislocations in Magnéli phases.

关 键 词：DISLOCATION LIKELY Structure 

分 类 号：TG1[金属学及工艺—金属学]