First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3

Ping Zhang, Baishu Chen, Wenxia Zhu, Chang Wang, Wei Zhang (), Yuanzuo Li and Weilong Liu
Additional contact information
Ping Zhang: College of Science, Heilongjiang Bayi Agricultural University
Baishu Chen: College of Science, Heilongjiang Bayi Agricultural University
Wenxia Zhu: College of Science, Heilongjiang Bayi Agricultural University
Chang Wang: College of Science, Heilongjiang Bayi Agricultural University
Wei Zhang: College of Engineering, Heilongjiang Bayi Agricultural University
Yuanzuo Li: College of Science, Northeast Forestry University
Weilong Liu: College of Physics, Harbin Institute of Technology

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 6, 1-7

Abstract: Abstract The structural, mechanical and thermal properties of perovskite BaZrS3 have been investigated in terms of first-principles plane-wave pseudopotential method. Four structures such as GdFeO3-type, BaNiO3-type, NH4CdCl3-type and CaTiO3-type structures are considered. The results show that the calculated lattice structural results of perovskite BaZrS3 with the GdFeO3-type phase are in good agreement with the available experimental data. It is predicted that those structures are thermodynamically stable. The structural stability order of the four phases is GdFeO3-type > NH4CdCl3-type > CaTiO3-type > BaNiO3-type from the calculated formation energies. The elastic constants of the four structures prove that GdFeO3-type, NH4CdCl3-type and CaTiO3-type structures are mechanically stable while the BaNiO3-type structure is mechanically unstable. The mechanical properties of perovskite BaZrS3 such as the bulk modulus, shear modulus, Young’s modulus and elastic anisotropy were calculated from the obtained elastic constants. The analysis of B/G ratio confirms that perovskite BaZrS3 is ductile materials. In particular, we firstly report the theoretical prediction of the thermal properties including Debye temperature and melting temperature of perovskite BaZrS3. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2020-10082-9 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:93:y:2020:i:6:d:10.1140_epjb_e2020-10082-9

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2020-10082-9

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().