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First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds

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Main Authors: Litimein, F., Khenata, R., Bouhemadou, Abdelmadjid, Yarub, Al-Douri, Prof. Dr., S., Omran
Other Authors: yarub@unimap.edu.my
Format: Article
Language:English
Published: Taylor and Francis Group 2013
Subjects:
Debye temperature
Elastic constants
First-principle calculations
Perovskite borides
Thermodynamic properties
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/27293
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spelling my.unimap-272932013-08-01T08:57:51Z First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds Litimein, F. Khenata, R. Bouhemadou, Abdelmadjid Yarub, Al-Douri, Prof. Dr. S., Omran yarub@unimap.edu.my Debye temperature Elastic constants First-principle calculations Perovskite borides Thermodynamic properties Link to publisher's homepage at http://www.tandfonline.com/ We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties of the cubic perovskite RBRh 3 (R=Sc, Y and La) compounds. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Single-crystal elastic constants are calculated using the total energy variation versus strain technique, then the shear modulus, Young's modulus, Poisson's ratio and anisotropic factor are derived for polycrystalline RBRh 3 using the Voigt-Reuss-Hill approximations. Analysis of the calculated elastic constants and B/G ratios shows that these compounds are mechanically stable and ductile in nature. Using the quasi-harmonic Debye model, the effect of pressure P and temperature T on the lattice parameter a 0, bulk modulus B 0, thermal expansion coefficient , Debye temperature and the heat capacity C v for these compounds are investigated for the first time. The computed structural and elastic constants are in good agreement with the available experimental and theoretical data. 2013-08-01T08:57:51Z 2013-08-01T08:57:51Z 2012-01-20 Article Molecular Physics, vol. 110(2), 2012, pages 121-128 0026-8976 http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.635607#.UfofZ9KvzSk http://hdl.handle.net/123456789/27293 en Taylor and Francis Group
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Debye temperature
Elastic constants
First-principle calculations
Perovskite borides
Thermodynamic properties
spellingShingle Debye temperature
Elastic constants
First-principle calculations
Perovskite borides
Thermodynamic properties
Litimein, F.
Khenata, R.
Bouhemadou, Abdelmadjid
Yarub, Al-Douri, Prof. Dr.
S., Omran
First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
description Link to publisher's homepage at http://www.tandfonline.com/
author2 yarub@unimap.edu.my
author_facet yarub@unimap.edu.my
Litimein, F.
Khenata, R.
Bouhemadou, Abdelmadjid
Yarub, Al-Douri, Prof. Dr.
S., Omran
format Article
author Litimein, F.
Khenata, R.
Bouhemadou, Abdelmadjid
Yarub, Al-Douri, Prof. Dr.
S., Omran
author_sort Litimein, F.
title First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
title_short First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
title_full First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
title_fullStr First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
title_full_unstemmed First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
title_sort first-principle calculations to investigate the elastic and thermodynamic properties of rbrh 3 (r =sc, y and la) perovskite compounds
publisher Taylor and Francis Group
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/27293
_version_ 1643795226120159232
score 13.214268

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