2018
DOI: 10.1103/physrevb.98.125132
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Electronic and magnetic properties of the candidate magnetocaloric-material double perovskites La2MnCoO6 , La2MnNiO6

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Cited by 29 publications
(26 citation statements)
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“…The ongoing theoretical study based on DFT calculations made also the prediction that partial La substitution by Ca, Sr and Ba leads to ferromagnetism for the A and B-site ordered CLMFO, SLMFO and BLMFO 18 . Indeed, the divalent substitution of half of the La atoms could lead to Mn 4+ and Fe 3+ states without Jahn-Teller distortion or double occupancy of Fe-3d orbitals.…”
Section: Resultsmentioning
confidence: 99%
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“…The ongoing theoretical study based on DFT calculations made also the prediction that partial La substitution by Ca, Sr and Ba leads to ferromagnetism for the A and B-site ordered CLMFO, SLMFO and BLMFO 18 . Indeed, the divalent substitution of half of the La atoms could lead to Mn 4+ and Fe 3+ states without Jahn-Teller distortion or double occupancy of Fe-3d orbitals.…”
Section: Resultsmentioning
confidence: 99%
“…Total-energy calculations allowed to determine the magnetic ground state of each compound and to estimate their transition temperature. Details of these calculations have been presented in separate papers 18,22 . This approach helped us to understand the origin of some magnetic properties that cannot be understood with a naive toy model for superexchange in these materials, especially for LMFO, and to make predictions on the way to alter the magnetic properties and improve magnetocaloric performances.…”
Section: Methodsmentioning
confidence: 99%
“…We used the two-spin mean-field approach to the Ising model described in Ref. 6. This mean-field scheme takes into account the two magnetic ions of LaA"MnB"O 6 (A" = La, Ba or Sr, B" = Ni or Fe).…”
Section: Discussionmentioning
confidence: 99%
“…In previous work on double-perovskite LMFO (t 0.96), we found that the Mn-O-Fe bonding angles are 152 • . 6 The octahedral tilting in LMFO stems from the fact that La 3+ ions have a smaller ionic radius than the ideal case in which t = 1. Since Ba 2+ and Sr 2+ ions have a larger ionic radius than La 3+ , the Mn-O-Fe bonds in LBMFO and LSMFO are straightened to 172 • and 165 • respectively.…”
Section: A Structure Optimizationmentioning
confidence: 99%
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