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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Institution:	Universiti Malaysia Perlis
Language:	English

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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

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

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