Variation in the electronic, mechanical, and structural properties among the polymorphs of bismuth ferrite: a first-principles approach

被引:6
作者
Srihari, N. V. [1 ]
Nayak, Sanjay [2 ]
Poornesh, P. [3 ]
Nagaraja, K. K. [1 ,4 ]
机构
[1] Manipal Inst Technol, Manipal Acad Higher Educ, Dept Phys, Alternat Energy Mat Lab, Manipal 576104, India
[2] Linkoping Univ, Dept Phys Chem & Biol IFM, Thin Film Phys Div, S-58183 Linkoping, Sweden
[3] Manipal Inst Technol, Manipal Acad Higher Educ, Dept Phys, Laser & Nonlinear Opt Lab, Manipal 576104, India
[4] Manipal Inst Technol, Manipal Acad Higher Educ, Ctr Renewable Energy, Manipal 576104, India
关键词
BIFEO3; FILMS; CRYSTAL; PHASES;
D O I
10.1140/epjp/s13360-023-04102-1
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Bismuth ferrite has been under intense research for many years as it can exhibit first- and second-order transitions where all the phases have distinct properties encapsulating various exciting phenomena. This work reports a computational study of bismuth ferrite and its varied phases using density functional theory with the implementation of Hubbard correction for increased accuracy. The proposed method is validated through Linear Response Theory using Quantum ESPRESSO. The phase transition and the mechanical properties are explored by calculating elastic tensors for different polymorphs. A negative Poisson's ratio for the tetragonal phase supporting its growth in compressive environments is predicted. The electronic properties of different phases of bismuth ferrite are explored, which helps in understanding properties such as charge transfer excitation, metal-insulator transition, ferroelectric nature based on lone pair charges and orbital hybridization. The phonon modes of different phases are also investigated.
引用
收藏
页数:14
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