Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory
The structural, electronic, and elastic properties of tetragonal phase of SnTiO3 and PbTiO3 are investigated using first principle calculations. The unknown exchange-correlation functional is approximated with generalized gradient approximation (GGA) as implemented in pseudopotential plane wave appr...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2019-01-01
|
| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2019/3176148 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832559843813097472 |
|---|---|
| author | Shiferaw Kuma Menberu Mengesha Woldemariam |
| author_facet | Shiferaw Kuma Menberu Mengesha Woldemariam |
| author_sort | Shiferaw Kuma |
| collection | DOAJ |
| description | The structural, electronic, and elastic properties of tetragonal phase of SnTiO3 and PbTiO3 are investigated using first principle calculations. The unknown exchange-correlation functional is approximated with generalized gradient approximation (GGA) as implemented in pseudopotential plane wave approach. The convergence test of total energy with respect to energy cutoff and k-point sampling is preformed to ensure the accuracy of the calculations. The structural properties such as equilibrium lattice constant, equilibrium unit cell volume, bulk modulus, and its derivative are in reasonable agreement with the previous experimental and theoretical works. From elastic constants, mechanical parameters such as anisotropy factor A, shear modulus G, bulk modulus B, Young’s modulus E, and Poison’s ratio n are determined by using Voigt–Reuss–Hill average approximation. In addition, Debye temperature and longitudinal and transversal sound velocities are predicted from elastic constants. The electronic band structure and density of states of both compounds are obtained and compared with the available experimental as well as theoretical data. Born effective charge (BEC), phonon dispersion curve, and density of states are computed from functional perturbation theory (DFPT). Lastly, the spontaneous polarization is determined from the modern theory of polarization, and they are in agreement with the previous findings. |
| format | Article |
| id | doaj-art-92df9088469544a6821f96bc14a41a39 |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-92df9088469544a6821f96bc14a41a392025-02-03T01:29:04ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242019-01-01201910.1155/2019/31761483176148Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional TheoryShiferaw Kuma0Menberu Mengesha Woldemariam1Department of Physics, Wollega University, P.O. Box 395, Nekemte, EthiopiaDepartment of Physics, Jimma University, P.O. Box 378, Jimma, EthiopiaThe structural, electronic, and elastic properties of tetragonal phase of SnTiO3 and PbTiO3 are investigated using first principle calculations. The unknown exchange-correlation functional is approximated with generalized gradient approximation (GGA) as implemented in pseudopotential plane wave approach. The convergence test of total energy with respect to energy cutoff and k-point sampling is preformed to ensure the accuracy of the calculations. The structural properties such as equilibrium lattice constant, equilibrium unit cell volume, bulk modulus, and its derivative are in reasonable agreement with the previous experimental and theoretical works. From elastic constants, mechanical parameters such as anisotropy factor A, shear modulus G, bulk modulus B, Young’s modulus E, and Poison’s ratio n are determined by using Voigt–Reuss–Hill average approximation. In addition, Debye temperature and longitudinal and transversal sound velocities are predicted from elastic constants. The electronic band structure and density of states of both compounds are obtained and compared with the available experimental as well as theoretical data. Born effective charge (BEC), phonon dispersion curve, and density of states are computed from functional perturbation theory (DFPT). Lastly, the spontaneous polarization is determined from the modern theory of polarization, and they are in agreement with the previous findings.http://dx.doi.org/10.1155/2019/3176148 |
| spellingShingle | Shiferaw Kuma Menberu Mengesha Woldemariam Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory Advances in Condensed Matter Physics |
| title | Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory |
| title_full | Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory |
| title_fullStr | Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory |
| title_full_unstemmed | Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory |
| title_short | Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory |
| title_sort | structural electronic lattice dynamic and elastic properties of sntio3 and pbtio3 using density functional theory |
| url | http://dx.doi.org/10.1155/2019/3176148 |
| work_keys_str_mv | AT shiferawkuma structuralelectroniclatticedynamicandelasticpropertiesofsntio3andpbtio3usingdensityfunctionaltheory AT menberumengeshawoldemariam structuralelectroniclatticedynamicandelasticpropertiesofsntio3andpbtio3usingdensityfunctionaltheory |