Volume 259, Issue 1 2100231
Research Article
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DFT Calculations for Some Perovskites and Their Solid Solutions

Monika Karpierz

Monika Karpierz

Institute of Physics, Pedagogical University, 30-084 Krakow, Poland

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Dawid M. Nalecz

Corresponding Author

Dawid M. Nalecz

Institute of Physics, Pedagogical University, 30-084 Krakow, Poland

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Jan Suchanicz

Jan Suchanicz

Department of Mechanical Engineering and Agrophysics, University of Agriculture in Krakow, Balicka 120, 31-120 Krakow, Poland

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Jacek Gatlik

Jacek Gatlik

Institute of Physics, Pedagogical University, 30-084 Krakow, Poland

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First published: 12 October 2021
Research data are not shared.

Abstract

Herein, ab initio calculations of the electron density of states (DOS) of sodium-bismuth titanate Na 0.5 Bi 0.5 TiO 3 , potassium-bismuth titanate K 0.5 Bi 0.5 TiO 3 , lead titanate PbTiO 3 and some of their solid solutions are presented. The DOS is calculated and compared with available data, respectively. For all compositions, an energy gap of about 1.6 eV is obtained. The theoretical results show an increasing value of the bulk modulus when the lead titanate contents of potassium-bismuth titanate and sodium-bismuth titanate are increased.

Conflict of Interest

The authors declare no conflict of interest.

Data Availability Statement

Research data are not shared.

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