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Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory
Joint Authors
Kuma, Shiferaw
Woldemariam, Menberu Mengesha
Source
Advances in Condensed Matter Physics
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-09-29
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Kuma, Shiferaw& Woldemariam, Menberu Mengesha. 2019. Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory. Advances in Condensed Matter Physics،Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1117658
Modern Language Association (MLA)
Kuma, Shiferaw& Woldemariam, Menberu Mengesha. Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory. Advances in Condensed Matter Physics No. 2019 (2019), pp.1-12.
https://search.emarefa.net/detail/BIM-1117658
American Medical Association (AMA)
Kuma, Shiferaw& Woldemariam, Menberu Mengesha. Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory. Advances in Condensed Matter Physics. 2019. Vol. 2019, no. 2019, pp.1-12.
https://search.emarefa.net/detail/BIM-1117658
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1117658