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Title: Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} 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.
Authors:
; ;  [1] ;  [2]
  1. Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000 (Pakistan)
  2. Centre for High Energy Physics, University of the Punjab, Lahore (Pakistan)
Publication Date:
OSTI Identifier:
22493934
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANISOTROPY; BOND LENGTHS; CALCIUM COMPOUNDS; CUBIC LATTICES; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ENERGY GAP; LATTICE PARAMETERS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SPIN; TITANATES