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2018 | 133 | 5 | 1138-1143
Article title

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

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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.
Publisher

Year
Volume
133
Issue
5
Pages
1138-1143
Physical description
Dates
published
2018-05
received
2017-02-14
(unknown)
2017-05-24
Contributors
author
  • Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China
author
  • Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China
author
  • Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China
author
  • Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China
author
  • Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China
References
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv133n5p5
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