First-Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO₃ (A=Pb, Sn) / Nurakma Natasya Md Jahangir Alam …[et al.]

Md Jahangir Alam, Nurakma Natasya and Ab Malik Marwan, Nur Aisyah and Samat, Mohd Hazrie and Mohyedin, Muhammad Zamir and Hussin, Nur Hafiz and Marwan Ali, Ab Malik and Hassan, Oskar Hasdinor and Yahya, Muhd Zu Azhan and Mohamad Taib, Mohamad Fariz (2020) First-Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO₃ (A=Pb, Sn) / Nurakma Natasya Md Jahangir Alam …[et al.]. Scientific Research Journal, 17 (2). pp. 150-161. ISSN 2289-649X

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This work focuses 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 ultrasoft pseudopotential of Density Functional Theory (DFT) that has been executed in the Cambridge Serial Total Energy Package (CASTEP). The convergence test for cut-off energy and k-point was performed to measure the accuracy of the calculations. It is shown that the structures have threshold energy of 350 eV and k-point of 4x4x4 with Monkhorst Pack. The structural properties for both cubic and tetragonal structures ATiO3 (Pb, Sn) have shown the comparable value of the lattice parameter that was in agreement with previous work. Generalised gradient approximation (GGA) PBE displays the most exact qualities for cross-section parameters concerning exploratory qualities for both cubic PbTiO₃ while GGA-PBEsol functional is the best functional approximation 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. The calculations have shown that both cubic and tetragonal structure of ATiO3 (A=Pb, Sn) has an indirect bandgap of 1.169 eV, 1.164 eV, 1.703 eV, and 1.016 eV respectively. It is shown that tetragonal structures have a higher value of bandgap compared to cubic structures.


Item Type: Article
Email / ID Num.
Md Jahangir Alam, Nurakma Natasya
Ab Malik Marwan, Nur Aisyah
Samat, Mohd Hazrie
Mohyedin, Muhammad Zamir
Hussin, Nur Hafiz
Marwan Ali, Ab Malik
Hassan, Oskar Hasdinor
Yahya, Muhd Zu Azhan
Mohamad Taib, Mohamad Fariz
Subjects: Q Science > QD Chemistry > Physical and theoretical chemistry
T Technology > TK Electrical engineering. Electronics. Nuclear engineering > Devices for production of electricity by direct energy conversion > Production of electricity directly from chemical action
Divisions: Universiti Teknologi MARA, Shah Alam > Research Management Centre (RMC)
Journal or Publication Title: Scientific Research Journal
UiTM Journal Collections: UiTM Journal > Scientific Research Journal (SRJ)
ISSN: 2289-649X
Volume: 17
Number: 2
Page Range: pp. 150-161
Keywords: density functional theory, electronic properties
Date: September 2020
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