A comprehensive analysis on elastic, mechanical, thermodynamic and thermoelectric properties of PbSnO3: A density functional theory study
Shiv Patel
Department of Mechanical Engineering, Sambunath Institute of Engineering and Technology, Prayagraj, India
Search for more papers by this authorAnshuman Srivastava
Department of Mechanical Engineering, Sambunath Institute of Engineering and Technology, Prayagraj, India
Search for more papers by this authorJisha Annie Abraham
Department of Physics, National Defence Academy, Pune, India
Search for more papers by this authorCorresponding Author
Ramesh Sharma
Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Sajad Ahmad Dar
Department of Physics, Government M.A.M College, Jammu and Kashmir, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Vipul Srivastava
Department of Physics, School of Chemical and Physical Sciences, Lovely Professional University, Phagwara, Punjab, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorShiv Patel
Department of Mechanical Engineering, Sambunath Institute of Engineering and Technology, Prayagraj, India
Search for more papers by this authorAnshuman Srivastava
Department of Mechanical Engineering, Sambunath Institute of Engineering and Technology, Prayagraj, India
Search for more papers by this authorJisha Annie Abraham
Department of Physics, National Defence Academy, Pune, India
Search for more papers by this authorCorresponding Author
Ramesh Sharma
Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Sajad Ahmad Dar
Department of Physics, Government M.A.M College, Jammu and Kashmir, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Vipul Srivastava
Department of Physics, School of Chemical and Physical Sciences, Lovely Professional University, Phagwara, Punjab, India
Correspondence
Ramesh Sharma, Department of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli-229001, Uttar Pradesh, India.
Email: [email protected]
Sajad Ahmad Dar, Department of Physics, Govt M.A.M College, Jammu-180001, Jammu and Kashmir India.
Email: [email protected]
Vipul Srivastava, Department of Physics, School of Chemical Engg. & Physical Sciences, Lovely Professional University, Phagwara-144411, Punjab, India.
Email: [email protected]
Search for more papers by this authorSummary
The full-potential linearized augmented plane wave (FP-LAPW) method was employed in the framework of density functional theory (DFT) and semi-classical Boltzmann transport theory to compute the electronic, elastic, mechanical, thermal, and thermoelectric characteristics of PbSnO3. The properties are derived using a variety of exchange correlations, that is, local density approximations (LDA), Perdew Burke Ernzerhof generalized gradient approximation (PBE-GGA), Wu-Cohen (WC-GGA), Engel-Vosko GGA (EV-GGA) and Perdew Burke-Ernzerhof generalized gradient approximation improved for solids (PBEsol-GGA), modified Becke-Johnson GGA, (mBJ-GGA), new modified Becke-Johnson GGA (nmBJ-GGA), and unmodified Becke-Johnson GGA, (unmBJ-GGA). In order to accurately describe the characteristics of the perovskite materials, a new modified Becke Johnson (nmBJ) potential is used. In comparison to other computations, the obtained band gap of nmBJ (3.08 eV) is consistent with the other theoretical and experimental findings. The results of our calculations show that PbSnO3 has a direct band gap. In addition, the bulk modulus, elastic constants, Poisson's ratio, shear modulus, anisotropy, and Young's modulus are calculated. The transport theory based on BoltzTraP code is used to calculate electronic transport characteristics such as electrical conductivity and thermal conductivity, Hall-coefficient, and so on in the temperature range 100 to 1200 K. Furthermore, the thermal characteristics such as Debye temperature, specific heat capacity, entropy and thermal expansion coefficient have been analyzed with quasi-harmonic Debye model.
Open Research
DATA AVAILABILITY STATEMENT
The data that support the findings of this study are available on request from the corresponding author. The data are not publicly available due to privacy or ethical restrictions.
Supporting Information
| Filename | Description |
|---|---|
| er8048-sup-0001-Figures.docxWord 2007 document , 1.2 MB | Figure S1 Crystal structure of cubic PbSnO3 Figure S2. Variation in total energy with volume for PbSnO3 (a) LDA (b) PBE-GGA (c) WC-GGA (d) PBEsol-GGA |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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