Electronic and magnetic properties of the candidate magnetocaloric-material double perovskites 
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Gauvin-Ndiaye, C.; Baker, Thomas E.; Karan, Philippe; Massé, Éric; Ballı, M.; Brahiti, N.; Eskandari, M. Abbasi; Fournier, P.; Tremblay, A.–M. S.; Nourafkan, Reza

doi:10.1103/physrevb.98.125132

Cited by 25 publications

(26 citation statements)

References 18 publications

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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%

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Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Brahiti

Eskandari

Ballı

et al. 2020

Journal of Applied Physics

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In previous studies, we have reported that double perovskiteLa NiMnO (LNMO) presents a non-negligible potential for room temperature magnetocaloric tasks. With the aim of improving even further the cooling performances and the working temperature range of double perovskites, we report the magnetic and magnetocaloric properties of La MnFeO and related compounds. The partial substitution of strontium for lanthanum enables us to cover a wide operating temperature range with significant magnetic entropy change extending beyond 300 K. For some optimal growth conditions, the entropy change varies slowly over an unusually large temperature range, which is of clear interest from a practical point of view.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Brahiti

Eskandari

Ballı

et al. 2020

Journal of Applied Physics

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“…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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Electronic and magnetic properties of the double perovskites La2MnRuO6 and LaAMnFeO6(A
Gauvin-Ndiaye
¹
,
Tremblay
²
,
Nourafkan
³

2019
Phys. Rev. B
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Magnetic refrigeration at room-temperature is a technology that could potentially be more environmentallyfriendly, efficient and affordable than traditional refrigeration. The search for suitable materials for magnetocaloric refrigeration led to the study of double-perovskites La2MnNiO6, La2MnCoO6 and La2MnFeO6. While La2MnNiO6 and La2MnCoO6 are ferromagnets with near room-temperature TC s, previous theoretical study of double-perovskite La2MnFeO6 revealed that this material is a ferrimagnet due to strong electronic interactions in Fe-d orbitals. Here, we investigate the double-perovskites La2MnRuO6 and LaA"MnFeO6 (A" = Ba, Ca and Sr) with density functional theory (DFT) as materials that can counteract the effects the strong repulsion present in the in Fe-d shells of La2MnFeO6 and lead to a ferromagnetic state. Our study reaveals that while La2MnRuO6 is also a ferrimagnet, but with a higher net magnetic moment per formula than La2MnFeO6, doubly-ordered LaA"MnFeO6 are ferromagnets. By mapping the total energy of the LaA"MnFeO6 compounds obtained from DFT calculations to the Ising model, we also calculate their magnetic exchange couplings. This allows us to estimate the trend in TC of the three doped La2MnFeO6 materials with classical Monte-Carlo calculations and predict that doubly-ordered LaBaMnFeO6 and LaSrMnFeO6 could be suitable materials for room-temperature magnetic refrigeration. arXiv:1809.07813v2 [cond-mat.str-el]

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Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

Mir

Gupta

2019

Int J Energy Res

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Summary For first time, the magneto‐electronic structure with thermoelectric and mechanical properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first‐principle methods. Generalized gradient approximation and modified Becke‐Jhonson potentials are integrated to figure out exchange‐correlation potential. The alloy stabilizes in cubic structure with ferromagnetic nature and determined structural parameters are consistent with experimental results. The band profile reveals the half‐metallic character, which is further confirmed by calculated electronic conductivities of up and down spin channels. The effect of pressure on the structural and electronic profile is demonstrated here. The analysis of the transport properties portrays that the highest value of 0.39 is achieved for figure of merit at higher temperatures. The mechanical stability of La2CuMnO6 is established, by determination of elastic constants. The calculated elastic parameters specify the ductile behavior of alloy with high melting temperature. The efficient thermoelectric parameters with half‐metallic and ductile character suggest the likelihood of applications of alloy to design hard spintronic devices or potential thermoelectric materials.

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Electronic and magnetic properties of the candidate magnetocaloric-material double perovskites La2MnCoO6 , La2MnNiO6

Cited by 25 publications

References 18 publications

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Electronic and magnetic properties of the double perovskites La2MnRuO6 and LaAMnFeO6(A
Gauvin-Ndiaye
¹
,
Tremblay
²
,
Nourafkan
³

2019
Phys. Rev. B
Self Cite
24
0
3
0
View full text Add to dashboard Cite

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

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Electronic and magnetic properties of the candidate magnetocaloric-material double perovskites La2MnCoO6 , La2MnNiO6

Cited by 25 publications

References 18 publications

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Analysis of the magnetic and magnetocaloric properties of ALaFeMnO6 (A = Sr, Ba, and Ca) double perovskites

Electronic and magnetic properties of the double perovskites La2MnRuO6 and LaAMnFeO6(AGauvin-Ndiaye1, Tremblay2, Nourafkan3 2019Phys. Rev. BSelf Cite24030View full textAdd to dashboardCite

Understanding the origin of half‐metallicity and thermophysical properties of ductile La 2 CuMnO 6 double perovskite

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Electronic and magnetic properties of the double perovskites La2MnRuO6 and LaAMnFeO6(A
Gauvin-Ndiaye
¹
,
Tremblay
²
,
Nourafkan
³

2019
Phys. Rev. B
Self Cite
24
0
3
0
View full text Add to dashboard Cite

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite