Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study

Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study

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 brittl...

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Main Authors: Saad Tariq, Afaq Ahmed, Saher Saad, Samar Tariq
Format: Article
Language:English
Published: AIP Publishing LLC 2015-07-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4926437
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spelling doaj-d3f40e4a7ba14bc583dd66e398f734932020-11-25T00:18:45ZengAIP Publishing LLCAIP Advances2158-32262015-07-0157077111077111-910.1063/1.4926437012507ADVStructural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT studySaad Tariq0Afaq Ahmed1Saher Saad2Samar Tariq3Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000, PakistanCentre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000, PakistanCentre for High Energy Physics, University of the Punjab, Lahore, PakistanCentre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000, PakistanUsing 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.http://dx.doi.org/10.1063/1.4926437
collection DOAJ
language English
format Article
sources DOAJ
author Saad Tariq
Afaq Ahmed
Saher Saad
Samar Tariq
spellingShingle Saad Tariq
Afaq Ahmed
Saher Saad
Samar Tariq
Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
AIP Advances
author_facet Saad Tariq
Afaq Ahmed
Saher Saad
Samar Tariq
author_sort Saad Tariq
title Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
title_short Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
title_full Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
title_fullStr Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
title_full_unstemmed Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: A DFT study
title_sort structural, electronic and elastic properties of the cubic catio3 under pressure: a dft study
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2015-07-01
description 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.
url http://dx.doi.org/10.1063/1.4926437
work_keys_str_mv AT saadtariq structuralelectronicandelasticpropertiesofthecubiccatio3underpressureadftstudy
AT afaqahmed structuralelectronicandelasticpropertiesofthecubiccatio3underpressureadftstudy
AT sahersaad structuralelectronicandelasticpropertiesofthecubiccatio3underpressureadftstudy
AT samartariq structuralelectronicandelasticpropertiesofthecubiccatio3underpressureadftstudy
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