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Chin. Phys. B, 2019, Vol. 28(6): 066101    DOI: 10.1088/1674-1056/28/6/066101

Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO3 (Z=Ba and Sr) under pressure

Saad Tariq1,5, A A Mubarak2, Saher Saad3, M Imran Jamil4, S M Sohail Gilani3,5
1 Center of Excellence in Solid State Physics, University of Punjab, Lahore 54590, Pakistan;
2 Physics Department, Rabigh College of Science and Arts, King Abdulaziz University, Jeddah, Saudi Arabia;
3 Center for High Energy Physics, University of the Punjab, Lahore 54590, Pakistan;
4 Department of Physics, School of Science, University of Management and Technology, Lahore 54770, Pakistan;
5 Faculty of Science, University of Central Punjab, Campus 2C, Lahore 54000, Pakistan

In continuation of our recent report on molybdates[Appl. Phys. A 124, 44 (2018)], the structural, electronic, elastic, and optical properties of ZMoO3 (Z=Ba and Sr) molybdates are investigated under pressure (10 GPa-50 GPa) comprehensively by deploying the density functional theory. Our investigations show that the studied compounds exhibit stable cubic phase with metallic attributes. The thermodynamic parameters such as enthalpy of formation, Debye, and melting temperatures of the compounds are observed to increase with pressure. While the Grüninsen parameter and the coefficient of super-plastic deformation decrease as the pressure increases. Mechanical properties elucidate an increase in measured values of hardness, bulk, shear, and young's moduli with pressure. Our results suggest that the studied compounds are useful in high pressure optoelectronic devices. The optical properties of BaMoO3 (BMO) and SrMoO3 (SMO) are computed for the radiation of up to 35 eV. The present compounds show beneficial optical applications in the anti-reflection coating, lenses, and the high avoiding solar heating applications in the variant applied pressure.

Keywords:  optical properties      high pressure      elastic properties      electronic properties  
Received:  10 December 2018      Revised:  04 March 2019      Accepted manuscript online: 
PACS:  61.50.-f (Structure of bulk crystals)  
  62.20.D- (Elasticity)  
  74.62.Fj (Effects of pressure)  
Corresponding Authors:  Saad Tariq     E-mail:

Cite this article: 

Saad Tariq, A A Mubarak, Saher Saad, M Imran Jamil, S M Sohail Gilani Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO3 (Z=Ba and Sr) under pressure 2019 Chin. Phys. B 28 066101

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