Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
Source abstract
Abstract
Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.
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Research context
OpenAlex topics: High-pressure geophysics and materials · Boron and Carbon Nanomaterials Research · Ferroelectric and Piezoelectric Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
University of Punjab 1 Centre of Excellence in Solid State Physics, , Lahore, 54000, Pakistan
University of the Punjab 2 Centre for High Energy Physics, , Lahore, Pakistan
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