Jump to main content
Jump to site search

Issue 15, 2016
Previous Article Next Article

Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Author affiliations

Abstract

Using a high-throughput approach based on density functional theory, we perform an extensive study of possible ABX3 perovskites, where X is a non-metal and A and B span a large portion of the periodic table. We calculate the ternary phase diagram for each composition and we discuss the thermodynamic stability of perovskite phases. We find a large number of ABX3 perovskites, which are still absent from available databases, and which are stable with respect to decomposition into known ternary, binary or elementary phases. For these structures, we then calculate electronic band gaps, hole effective masses, and the spontaneous ferroelectric and magnetic polarization, which are relevant material properties for a number of specific applications in photovoltaics, transparent contacts, piezoelectrics, and magnetoelectrics. Some of our novel perovskites exhibit promising properties for applications.

Graphical abstract: Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Dec 2015, accepted on 25 Feb 2016 and first published on 25 Feb 2016


Article type: Paper
DOI: 10.1039/C5TC04172D
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. C, 2016,4, 3157-3167
  •   Request permissions

    Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

    S. Körbel, M. A. L. Marques and S. Botti, J. Mater. Chem. C, 2016, 4, 3157
    DOI: 10.1039/C5TC04172D

Search articles by author

Spotlight

Advertisements