Ab initio investigations of the Ca<sub>2</sub>IrO<sub>4</sub>-type structure as a "post-K<sub>2</sub>NiF<sub>4</sub>": Case study of Na<sub>2</sub>OsO<sub>4</sub>
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2011, vol. 13, n° 7, p. 1396-1400
Elsevier
Résumé en anglais
Deriving the energy-volume equation of state for Na<sub>2</sub>OsO<sub>4</sub> in its actual Ca<sub>2</sub>IrO<sub>4</sub>-type structure at high pressure and in hypothetic K<sub>2</sub>NiF<sub>4</sub>-type, leads to energy ...Lire la suite >
Deriving the energy-volume equation of state for Na<sub>2</sub>OsO<sub>4</sub> in its actual Ca<sub>2</sub>IrO<sub>4</sub>-type structure at high pressure and in hypothetic K<sub>2</sub>NiF<sub>4</sub>-type, leads to energy destabilization at a larger volume for the latter and to propose the former as a post-K<sub>2</sub>NiF<sub>4</sub> through which a tuning of the magnetism and conductivity can be achieved: while the oxide system is magnetically silent in Ca<sub>2</sub>IrO<sub>4</sub>-type due to spin pairing (<i>S</i> = 0 for <i>d</i><sup>2</sup> Os<sup>6+</sup>) with a semi-conducting behavior, a finite moment develops in the latter when spin polarization is accounted for (<i>S</i> = 1).< Réduire
Mots clés en anglais
Ca2IrO4 and K2NiF4-type structures
DFT
PAW GGA
Chemical bonding
Magnetism
Origine
Importé de halUnités de recherche