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dc.contributor.authorBerarma, K
dc.contributor.authorHetache, N
dc.contributor.authorCharifi, Z
dc.contributor.authorBaaziz, H
dc.date.accessioned2017-07-09T07:50:03Z
dc.date.available2017-07-09T07:50:03Z
dc.date.issued2016-12-15
dc.identifier.urihttp://hdl.handle.net/123456789/135901
dc.description.abstractThe structural, electronic and thermodynamic properties of CrO2 compound have been performed by first-principles density functional calculations using the full linearized augmented plane wave (FP- LAPW) method as implemented in the WIEN2k code. We employed the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation (XC) potential. Also,we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure and density of states. Ground state properties such as the lattice parameters (a,b and c), bulk modulus B and its pressure derivative B`, have been directly calculated and compared to previous experimental and theoretical results when available. The energy gaps obtained using (EV-GGA) approximation are in reasonable agreement with experiment. Finally, by using a quasi-harmonic Debye model, thermodynamic properties is also calculated and analyzed. The effect of temperature and pressure on the bulk modulus, volume and heat capacities are discussedfr_FR
dc.language.isoenfr_FR
dc.publisherUniversité des Frères Mentouri Constantinefr_FR
dc.subjectDFTfr_FR
dc.subjectFP-LAPWfr_FR
dc.subjectEV-GGAfr_FR
dc.subjectelectronic structurefr_FR
dc.subjectheat capacityfr_FR
dc.titleTheoretical investigation of structural, electronic and thermodynamic properties of CrO2compoundfr_FR
dc.typeArticlefr_FR


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