Structural, electronic, and thermodynamic properties of post-perovskite NaIrO3

dc.contributor.author	Marbouh, N.
dc.contributor.author	Boudali, A.
dc.contributor.author	Bentayeb, A.
dc.contributor.author	Saadaoui, F.
dc.contributor.author	Driss-Khodja, M.
dc.date.accessioned	2022-12-17T15:56:07Z
dc.date.available	2022-12-17T15:56:07Z
dc.date.issued	2016-12-14
dc.identifier.uri	http://depot.umc.edu.dz/handle/123456789/13530
dc.description.abstract	We calculated structural, electronic, and thermodynamic properties of paramagnetic post-perovskite NaIrO3. Our calculations were done in the framework of the density functional theory (DFT), using the full potential-linearized augmented plane wave (FP-LAPW) method, combined with the quasi-harmonic Debye model when studying the thermodynamic properties. We treated the exchange-correlation potential with GGA-PBEsol and GGA-PBEsol + TB-mBJ functionals. The use of the TB-mBJ scheme reduces the valence band dispersion but no band gap appears. The obtained results are reported, discussed, and compared with previous data	fr_FR
dc.language.iso	en	fr_FR
dc.publisher	Université Frères Mentouri - Constantine 1	fr_FR
dc.subject	Post-perovskite	fr_FR
dc.subject	first-principles calculations	fr_FR
dc.subject	exchange-correlation	fr_FR
dc.subject	structural properties	fr_FR
dc.subject	thermodynamic parameters	fr_FR
dc.subject	electronic structure	fr_FR
dc.title	Structural, electronic, and thermodynamic properties of post-perovskite NaIrO3	fr_FR
dc.type	Article	fr_FR