First principles calculations of the magnetic properties of PbTi1−xMnxO3-Reference-Cited by-同舟云学术

First principles calculations of the magnetic properties of PbTi_1−xMn_xO₃

Published:2022-09-01 Issue:9 Volume:100 Page:398-404
ISSN:0008-4204
Container-title:Canadian Journal of Physics
language:en
Short-container-title:Can. J. Phys.

Author:

Ismayilova N.A.¹,Jabarov S.H.²³

Affiliation:

1. Institute of Physics, ANAS, Baku AZ-1143, Azerbaijan

2. Institute of Radiation Problems, ANAS, Baku AZ-1143, Azerbaijan

3. Azerbaijan State University of Economics, UNEC, Baku AZ-1001, Azerbaijan

Abstract

Electronic, optical, and magnetic properties of the Mn-doped PbTiO3 compound were investigated by using density functional theory (DFT). We revealed that this compound has an indirect band gap of 3.01 eV. The calculated complex dielectric functions were in good agreement with the available experimental results. Our calculation demonstrated that Mn substitution changes the nonspin-polarized state of pure PbTiO3 to the spin-polarized state. O and Pb vacancies do not exhibit magnetism. However, Ti vacancies cause magnetism in the crystal, and the calculated magnetic moment was 1.68 µB.

Publisher

Canadian Science Publishing

Subject

General Physics and Astronomy

Link

https://cdnsciencepub.com/doi/pdf/10.1139/cjp-2022-0008

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