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

Yang, Xiong; Wang, Ying; Song, Qinggong; Chen, Yifei; Hong Xue, Yan

doi:10.12693/APhysPolA.133.1138

Journal

Acta Physica Polonica A

2018 | 133 | 5 | 1138-1143

Article title

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

Content

Full texts:

http://przyrbwn.icm.edu.pl/APP/PDF/133/app133z5p05.pdf [remote]

Title variants

Languages of publication

Abstracts

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

pressure effect electronic structure elastic property optical property

Publisher

Journal

Acta Physica Polonica A

Year

2018

Volume

133

Issue

Pages

1138-1143

Physical description

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

References

Document Type

Publication order reference

Identifiers

DOI

10.12693/APhysPolA.133.1138

YADDA identifier

bwmeta1.element.bwnjournal-article-appv133n5p5