Strain-temperature phase diagram of BaZrO3 with antiferrodistortive distortions
文献类型：期刊论文
| 作者 | Zhang, Jingtong; Zhang, Yajun; Xu, Tao; Wang, Jie |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2021 |
| 卷号 | 103期号:1 |
| 关键词 | FERROELECTRICITY TRANSITIONS BATIO3 |
| 英文摘要 | Barium zirconate (BaZrO3) has attracted increasing attention due to its distinguished dielectric property and high chemical stability. As one kind of perovskite oxide, BaZrO3 often exhibits a delicate interplay of lattice distortions and strain. In this work, the effect of strain on the ferroelectric and antiferrodistortive distortions in BaZrO3 thin films is investigated at finite temperature by using density functional theory calculations and the first-principles based effective Hamiltonian method. It is found that due to the delicate balance between antiferrodistortive and ferroelectric distortions, polarization in BaZrO3 thin films at absolute zero kelvin can be activated only under an in-plane tensile strain larger than 3.0%. The rotation of oxygen octahedra (antiferrodistortive distortion) is along the out-of-plane direction under the compressive strain and small tensile strain, whereas it changes to the in-plane direction when the tensile strain is larger than 0.3%. When the tensile strain increases to 4.1%, both rotation of oxygen octahedra and polarization are along the [110] direction. Furthermore, the temperature dependence of ferroelectric and antiferrodistortive distortions under different strains is investigated by using an effective Hamiltonian model. The strain-temperature phase diagram is calculated to identify the different distortions under different strains and temperatures. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22264]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Wang, J (corresponding author), Zhejiang Univ, Sch Aeronaut & Astronaut, Dept Engn Mech, 38 Zheda Rd, Hangzhou 310027, Peoples R China. 2.Wang, J (corresponding author), Zhejiang Univ, Key Lab Soft Machines & Smart Devices Zhejiang Pr, 38 Zheda Rd, Hangzhou 310027, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Zhang, Jingtong,Zhang, Yajun,Xu, Tao,et al. Strain-temperature phase diagram of BaZrO3 with antiferrodistortive distortions[J]. PHYSICAL REVIEW B,2021,103(1). |
| APA | Zhang, Jingtong,Zhang, Yajun,Xu, Tao,&Wang, Jie.(2021).Strain-temperature phase diagram of BaZrO3 with antiferrodistortive distortions.PHYSICAL REVIEW B,103(1). |
| MLA | Zhang, Jingtong,et al."Strain-temperature phase diagram of BaZrO3 with antiferrodistortive distortions".PHYSICAL REVIEW B 103.1(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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