Open AccessFirst Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO3 (A=Pb, Sn)
Author(s) -
N.N. Alam,
Nur Aisyah Ab Malik Marwan,
Mohd Hazrie Samat,
Muhammad Zamir Mohyedin,
Nur Hafiz Hussin,
Abdul Karim Ali,
Oskar Hasdinor Hassan,
Muhd Zu Azhan Yahya,
Mohamad Fariz Mohamad Taib
Publication year - 2020
Publication title -
scientific research journal/scientific research journal
Language(s) - English
Resource type - Journals
eISSN - 2289-649X
pISSN - 1675-7009
DOI - 10.24191/srj.v17i2.9918
Subject(s) - castep , tetragonal crystal system , density functional theory , ferroelectricity , crystallography , materials science , chemistry , condensed matter physics , computational chemistry , crystal structure , physics , dielectric , optoelectronics
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.