Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics

Ai, Pu1,2,3; Yan, Fengjun1,2,3; Dong, Wen1,2,3; Liu, Shi4; Zhao, Junlei2,3,5; Xue, Kan-Hao1,2,3; Ul Hasnain Bakhtiar, Syed1,2,3; Liu, Yilong1,2,3; Ma, Qi1,2,3; Miao, Ling5; Hua, Mengyuan6; Zhang, Guangzu1,2,3; Jiang, Shenglin1,2,3; Luo, Wei1,2,3; Fu, Qiuyun1,2,3,7

2023-07-11

10.1038/s41524-023-01075-8

NPJ COMPUTATIONAL MATERIALS   影响因子和分区

2057-3960

The scale-free ferroelectric polarization of fluorite MO2 (M = Hf, Zr) due to flat polar phonon bands are promising for nonvolatile memories. Defects are also widely introduced to improve the emergent ferroelectricity. However, their roles are still not fully understood at the atomic-level. Here, we report a significant effect of point-defect-driven flattening of polar phonon bands with more polar modes and polarization contribution in doped MO2. The polar phonon bands in La-doped MO2 (M = Hf, Zr) can be significantly flattened, compared with pure ones. However, the lower energy barrier with larger polarization of V-O-only doped MO2 compared with La-doped cases suggest that V-O and local lattice distortion should be balanced for high-performance fluorite ferroelectricity. The work is believed to bridge the relation between point defects and the generally enhanced induced ferroelectricity in fluorite ferroelectrics at the atomic-level and inspire their further property optimization via defect-engineering.

SCI ; EI

英语

其他

National Key Research and Development Plan[2021YFA1202100] ; Nature Science Foundation of Hubei province[20223564/2022CFB595] ; Independent Innovation Fund-New Teacher Research Starting Fund of Huazhong University of Science and Technology[JCYJ20190809095009521] ; Natural Science Foundation of China[52202134] ; null[5003182109] ; null[61971459]

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:001029617900001

NATURE PORTFOLIO

20233014426820

Ferroelectric materials ; Ferroelectricity ; Lanthanum compounds ; Phonons ; Point defects ; Polarization

Minerals:482.2 ; Electricity: Basic Concepts and Phenomena:701.1 ; Dielectric Materials:708.1 ; Crystal Lattice:933.1.1

2-s2.0-85165222981

Web of Science

1.Huazhong Univ Sci & Technol, Engn Res Ctr Funct Ceram, Sch Integrated Circuits, Minist Educ, Wuhan 430074, Peoples R China
2.Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430074, Peoples R China
3.Huazhong Univ Sci & Technol, Opt Valley Lab, Wuhan 430074, Peoples R China
4.Westlake Univ, Sch Sci, Dept Phys, Hangzhou 310024, Zhejiang, Peoples R China
5.Huazhong Univ Sci & Technol, Res Ctr, Sch Opt & Elect Informat, Wuhan 430074, Peoples R China
6.Southern Univ Sci & Technol, Dept Elect & Elect Engn, Shenzhen 518055, Peoples R China
7.Shenzhen Huazhong Univ Sci & Technol, Res Inst, Shenzhen 518000, Peoples R China

Ai, Pu,Yan, Fengjun,Dong, Wen,et al. Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics[J]. NPJ COMPUTATIONAL MATERIALS,2023,9(1).

Ai, Pu.,Yan, Fengjun.,Dong, Wen.,Liu, Shi.,Zhao, Junlei.,...&Fu, Qiuyun.(2023).Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics.NPJ COMPUTATIONAL MATERIALS,9(1).

Ai, Pu,et al."Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics".NPJ COMPUTATIONAL MATERIALS 9.1(2023).