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Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3.
Sahar, M Sana Ullah; Khan, M Ijaz; Zaidi, S M Junaid; Ali, Syed Mansoor; Qaisrani, Mumtaz A; Fawy, Khaled Fahmi.
Afiliación
  • Sahar MSU; Department of Mechanical, Industrial and Energy Systems, University of Sargodha, Sargodha, 40100, Pakistan.
  • Khan MI; Institute of Mechanical and Manufacturing Engineering, Khwaja Fareed UEIT, Rahim Yar Khan, 64200, Pakistan. ijazkhan4123@gmail.com.
  • Zaidi SMJ; Department of Physics and Mathematics, Faculty of Sciences, Superior University, Lahore, 54000, Pakistan.
  • Ali SM; Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia.
  • Qaisrani MA; School of Mechanical and Materials Engineering, University College Dublin, Dublin, D04 PR94, Ireland.
  • Fawy KF; Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia.
J Mol Model ; 30(8): 247, 2024 Jul 03.
Article en En | MEDLINE | ID: mdl-38960900
ABSTRACT

BACKGROUND:

Cubic perovskite titanium stannous oxide (TiSnO3) is a promising material for various applications due to its functional properties. However, understanding how these properties change under external stress is crucial for its development and optimization.

METHOD:

This study employed density functional theory calculations to investigate the structural, electronic, optical, thermal, and mechanical properties of TiSnO3 under varying degrees of external static isotropic stress (0-120 GPa).

RESULTS:

The study reveals a significant decrease in the bandgap of TiSnO3 with increasing stress due to lattice modifications and the formation of delocalized electrons. Partial density of states analysis indicates that Sn and O states play a key role in shaping the electronic band structure. TiSnO3 exhibits increased light absorption with stress, accompanied by a blue shift in absorption peaks, whereas, both polarizability and refractive index decrease with increasing stress. Mechanically, all elastic moduli (bulk, shear, and Young's) show an increase under stress, signifying a stiffening response of the material under stress. Similarly, the Pugh ratio suggests a transition from ductile to brittle behaviour at elevated stress levels. Phonon dispersion calculations indicate the instability of the cubic phase at 0 K. However, a phonon gap emerges at 30 GPa and widens with increasing stress. X-ray diffraction further supports these findings by demonstrating a shift in diffraction peaks towards higher angles with increasing stress, consistent with the applied stress.

CONCLUSION:

In conclusion, this computational study offers a thorough understanding of how external stress influences the properties of TiSnO3, providing valuable insights for potential applications in various fields.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Alemania