Band gap modulation effect on electronic and optical properties in PbTiO3 under stress: a DFT study

• Published in: European physical journal. Applied physics Vol. 88; no. 1
• Main Authors: Rizwan, Muhammad, Bibi, Rabia, Mahmood, Tariq, Aslam, Imran, Gillani, Syed Sajid Ali, Jin, Hai Boa, Cao, Chuan Bao, Usman, Zahid, Maqsood, Ahmad
• Format: Journal Article
• Language: English
• Published: Les Ulis EDP Sciences 17.12.2019
• Subjects: Absorption; Approximation; Conduction bands; Electronic structure; Energy; Energy dissipation; Energy gap; External pressure; First principles; Geometry; Influence; Lead titanates; Modulation; Optical properties; Optoelectronic devices; Phase transitions; Refractivity; Valence

First principles calculation was implemented to explore the effect of band gap modulation under stress in cubic PbTiO3 by using generalized gradient approximation (GGA) and ultrasoft pseudo-potential (USP). The band gaps at different external pressures show indirect band nature with significant redu...