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A detailed computational study to investigate the influence of metals (Bi, Sn, Tl) substitution on phase transition, electronic band structure and their implications on optical, elastic, anisotropic and mechanical properties of PbHfO3

Javeria Nadeem, Zubia Kiran, I. Zeba, Fakiha Gulzar, Muhammad Awais, S.S.A. Gillani

2022Optical and Quantum Electronics15 citationsDOI

Topics & Concepts

Materials sciencePseudopotentialBand gapCondensed matter physicsShear modulusDensity functional theoryDirect and indirect band gapsBulk modulusRefractive indexPhase transitionElastic modulusAnisotropyOpticsComputational chemistryComposite materialChemistryPhysicsOptoelectronicsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity2D Materials and Applications
A detailed computational study to investigate the influence of metals (Bi, Sn, Tl) substitution on phase transition, electronic band structure and their implications on optical, elastic, anisotropic and mechanical properties of PbHfO3 | Litcius