First Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO3 (A=Pb, Sn)

  • Nurakma Natasya Md Jahangir Alam Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nur Aisyah Ab Malik Marwan Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Mohd Hazrie Samat 5Ionic Materials and Devices, Institute of Science, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Muhammad Zamir Mohyedin Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nur Hafiz Hussin Faculty of Applied Sciences, Universiti Teknologi MARA, 26400 Jengka, Pahang, Malaysia
  • Ab Malik Marwan Ali Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Oskar Hasdinor Hassan Faculty of Arts and Design, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Muhd Zu Azhan Yahya Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, 57100 Kuala Lumpur, Malaysia
  • Mohamad Fariz Mohamad Taib Faculty of Applied Sciences, Universiti Teknologi MARA,40450 Shah Alam, Selangor

Abstract

Works are centered on exploring lead-free ferroelectric materials that have a comparable unique ns2 solitary pair electrons with Pb (II), for example, Sn (II) using the first-principles study. All counts were performed dependent on Density Functional Theory (DFT) that has been executed in CASTEP. GGA-PBE displays the most exact qualities for cross-section parameters concerning exploratory qualities for both cubic PbTiO3. In the interim, GGA-PBEsol functional is exact for tetragonal PTO. The electronic band structure and density of states show the presence of hybridizations between anion O 2p and cation Pb 6s/Sn 5s unique solitary pair in tetragonal PTO and SnTO stage.

Published
2020-08-25
How to Cite
MD JAHANGIR ALAM, Nurakma Natasya et al. First Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO3 (A=Pb, Sn). Scientific Research Journal, [S.l.], v. 17, n. 2, p. 149-162, aug. 2020. ISSN 2289-649X. Available at: <https://myjms.mohe.gov.my/index.php/SRJ/article/view/9918>. Date accessed: 19 may 2024. doi: https://doi.org/10.24191/srj.v17i2.9918.