Pressure Effects on Structural, Electronic, Elastic, and Optical Properties of Cubic and Tetragonal Phases of BaZrO_{3}

• Authors: Xiong Yang , Ying Wang , Qinggong Song , Yifei Chen , Yan Hong Xue
• Languages of publication: EN

Abstracts

EN

A recent experimental study found the phase transition from cubic to tetragonal phase at 17.2 GPa in BaZrO_{3}. In this paper, we investigate the structural, electronic, elastic, and optical properties of BaZrO_{3} in the cubic and tetragonal structures under pressure by using first-principle density-functional theory. The main results are summarized as follows: (1) An indirect band structure is displayed for both cubic and tetragonal phases. The band gap increases by ~1 eV as a result of the phase transition. (2) The elastic constants C_{ij}'s indicate that the cubic and tetragonal phases are mechanically stable. The easiest deformation mechanism in both phases is the shear along the (100) plane. (3) The real and imaginary parts of dielectric function for the cubic and tetragonal phases shift towards higher energies with pressure. Our results are in agreement with the available experimental and prior theoretical data.

Keywords

EN

pressure effect; electronic structure; elastic property; optical property

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 5
• Pages: 1138-1143

Dates

published

2018-05

received

2017-02-14

(unknown)

2017-05-24

Contributors

author

Xiong Yang

• Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Ying Wang

• Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Qinggong Song

• Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Yifei Chen

• Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Yan Hong Xue

• Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

Identifiers

DOI

10.12693/APhysPolA.133.1138