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First-principles investigation of stress effects on electronic, optical, elastic, and thermodynamic properties of cubic HfMgO3 perovskite

M. USMAN MUSHTAQ1, M. SANA ULLAH SAHAR2, S. M. JUNAID ZAIDI3, MUHAMMAD BILAL4, MUHAMMAD HASHIM4, BASSEM F. FELEMBAN5, HAFIZ TAUQEER ALI5, M. IJAZ KHAN6,*

Affiliation

  1. Mechanical department, King Fahd University of Petroleum and Minerals, Kingdom of Saudi Arabia
  2. Department of Mechanical Engineering, University of Sargodha, Sargodha - 40100, Pakistan
  3. Department of Physics and Mathematics, Faculty of Sciences, Superior University, Lahore 54000, Pakistan
  4. Institute of Physics, The Islamia University, Bahawalpur, Pakistan
  5. Department of Mechanical Engineering, College of Engineering, Taif University, Taif, Kingdom of Saudi Arabia
  6. Institute of Mechanical and Manufacturing Engineering, Khwaja Fareed UEIT, Rahim Yar Khan, 64200, Pakistan

Abstract

Due to its peculiar properties, perovskite oxide, a captivating class of perovskite materials, has drawn considerable interest from the scientific community in a variety of domains. A supercell of cubic morphological Hafnium Magnesium Oxide (HfMgO3) was constructed utilizing a DFT methodology with an approximation of PBE-GGA in the CASTEP setting. The main objective of this work was to investigate how varied stress (0–160 GPa) affected the electrical, optical, elastic, mechanical, and thermal properties. Results show that a decline in the lattice parameter and the unit cell volume is seen. Additionally, the optical study illustrates how the band gap has changed as 0.442, 0.757, 0.734, 0.673, and 0.589 by applying stress 0, 40, 80, 120, and 160 GPa. Stress affects optical behavior, as seen by high absorption and conductivity, low loss function, and poor reflectivity, among other optical features. In the present work, the elastic constants and other mechanical parameters were scrutinized. According to calculated ratios like (Poisson's and Frantsevich), the material has a ductile character and anisotropy. These comprehensive findings will be helpful to open new avenues for experimental researchers and will contribute to a more profound indulgence of the effects of stress on perovskite oxides.

Keywords

Band gap, Stress, Perovskites, Thermodynamic properties, First-principles calculation.

Citation

M. USMAN MUSHTAQ, M. SANA ULLAH SAHAR, S. M. JUNAID ZAIDI, MUHAMMAD BILAL, MUHAMMAD HASHIM, BASSEM F. FELEMBAN, HAFIZ TAUQEER ALI, M. IJAZ KHAN, First-principles investigation of stress effects on electronic, optical, elastic, and thermodynamic properties of cubic HfMgO3 perovskite, Optoelectronics and Advanced Materials - Rapid Communications, 19, 1-2, January-February 2025, pp.102-110 (2025).

Submitted at: March 26, 2024

Accepted at: Feb. 3, 2025