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Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2

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Main Authors: Righi, H., Rached, Djamel, Benalia, S., Rabah, Khenata, Prof. Dr., S, Omran, Ali Hussain, Reshak, Prof. Dr.
Other Authors: rachedj@yahoo.fr
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
Elastic constants
Electronic structure
FP-LMTO
Magnetic properties
Thermal properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31219
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spelling my.unimap-312192014-01-15T03:44:17Z Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2 Righi, H. Rached, Djamel Benalia, S. Rabah, Khenata, Prof. Dr. S, Omran Ali Hussain, Reshak, Prof. Dr. rachedj@yahoo.fr khenata_rabah@yahoo.fr maalidph@yahoo.co.uk Elastic constants Electronic structure FP-LMTO Magnetic properties Thermal properties Link to publisher's homepage at http://www.elsevier.com/ The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi 2Si 2 and PrNi 2Ge 2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants C ij are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C ij. Electronic and bonding properties are discussed from the calculations of band structure and density of states. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, lattice constant, heat capacities and Debye temperature with pressure and temperature are successfully obtained. 2014-01-15T03:44:17Z 2014-01-15T03:44:17Z 2012-03 Article Computational Materials Science, vol. 54(1), 2012, pages 303-311 0927-0256 http://www.sciencedirect.com/science/article/pii/S0927025611005489 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31219 en Elsevier B.V.
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 Elastic constants
Electronic structure
FP-LMTO
Magnetic properties
Thermal properties
spellingShingle Elastic constants
Electronic structure
FP-LMTO
Magnetic properties
Thermal properties
Righi, H.
Rached, Djamel
Benalia, S.
Rabah, Khenata, Prof. Dr.
S, Omran
Ali Hussain, Reshak, Prof. Dr.
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
description Link to publisher's homepage at http://www.elsevier.com/
author2 rachedj@yahoo.fr
author_facet rachedj@yahoo.fr
Righi, H.
Rached, Djamel
Benalia, S.
Rabah, Khenata, Prof. Dr.
S, Omran
Ali Hussain, Reshak, Prof. Dr.
format Article
author Righi, H.
Rached, Djamel
Benalia, S.
Rabah, Khenata, Prof. Dr.
S, Omran
Ali Hussain, Reshak, Prof. Dr.
author_sort Righi, H.
title Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
title_short Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
title_full Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
title_fullStr Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
title_full_unstemmed Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
title_sort theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of prni 2si 2 and prni 2ge 2
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31219
_version_ 1643796502872588288
score 13.18916

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