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

Saad Tariq | Zendy; Afaq Ahmed | Zendy; Saher Saad | Zendy; Samar Tariq | Zendy

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

Author(s) -

Saad Tariq,

Afaq Ahmed,

Saher Saad,

Samar Tariq

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4926437

Subject(s) - debye model , condensed matter physics , lattice constant , materials science , elasticity (physics) , ferromagnetism , band gap , anisotropy , elastic modulus , density functional theory , electronic structure , bulk modulus , thermodynamics , computational chemistry , chemistry , composite material , diffraction , physics , optics

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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