Phase transition and thermodynamic properties of TiO_2 from first-principles calculations

作     者：于景新 傅敏 姬广富 陈向荣 

作者机构：School of Physical Science and TechnologySichuan University Laboratory for Shock Wave and Detonation Physics ResearchInstitute of Fluid PhysicsChinese Academy of Engineering Physics International Centre for Materials PhysicsChinese Academy of Sciences 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2009年第18卷第1期

页      面：269-274页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China (Grant No 10776022) 

主　　题：local density approximation transition phase thermodynamic property TiO2 

摘      要：The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method （DFT）, together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/Vo on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.