A study of the phase transition and magnetocaloric effect in multiferroic La2MnNiO6 single crystals

Ballı, M.; Fournier, P.; Jandl, S.; Gospodinov, M.

doi:10.1063/1.4874943

Cited by 48 publications

(34 citation statements)

References 48 publications

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“…Recently, several high-throughput projects have used density functional theory (DFT) to calculate the total energies and electronic structures of hundreds of thousands of known and hypothetical materials. [23][24][25] Many physical properties can be easily and reliably calculated with DFT. For more complicated properties such as the magnetocaloric effect, it is advantageous to design a computational "proxy" that correlates well with experimental results.…”

Section: Introductionmentioning

confidence: 99%

A Simple Computational Proxy for Screening Magnetocaloric Compounds

et al. 2017

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Alternating cycles of isothermal magnetization and adiabatic demagnetization applied to a magnetocaloric material can drive refrigeration in very much the same manner as cycles of gas compression and expansion. The material property of interest in finding candidate magnetocaloric materials is their gravimetric entropy change upon application of a magnetic field under isothermal conditions. There is, however, no general method of screening materials for such an entropy change without actually carrying out the relevant, time-and effort-intensive magnetic measurements. Here we propose a simple computational proxy based on carrying out non-magnetic and magnetic density functional theory calculations on magnetic materials. This proxy, which we refer to as the magnetic deformation Σ M , is a measure of how much the unit cell deforms when comparing the relaxed structures with and without the inclusion of spin polarization. Σ M appears to correlate very well with experimentally measured magnetic entropy change values. The proxy has been tested against 33 known ferromagnetic materials, including nine materials newly measured for this study. It has then been used to screen 134 ferromagnetic materials for which the magnetic entropyhas not yet been reported, identifying 30 compounds as being promising for further study. As a demonstration of the effectiveness of our approach, we have prepared one of these compounds and measured its isothermal entropy change. MnCoP, with T C = 575 K, shows a maximum ∆S M = −6.0 J kg −1 K −1 for an applied field of H = 5 T.2

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Section: Introductionmentioning

confidence: 99%

A Simple Computational Proxy for Screening Magnetocaloric Compounds

et al. 2017

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“…The same space group has been observed experimentally in similar A 2 B'B"O 6 compounds with B-site rock-salt order, such as ordered single crystal LMNO and LMCO. 2,3 In these ordered double-perovskites, B' and B" atoms alternate in each spatial direction. Here, we are interested in seeing if the addition of B-site order in LMRO can drive a ferromagnetic ground state.…”

Section: Electronic and Magnetic Properties Of La2mnruo6mentioning

confidence: 99%

“…In the case of LCMFO, its tolerance factor (t = 0.985) is comparable to the tolerance factors of LMNO and LMCO (t = 0.978 and 0.964), both of which were found to crystallize in the P 2 1 /c space group. 2,3 For that reason, we only investigated this space group for this material. In order to optimize the structures with unit cells containing a reasonable number of atoms, we had to impose A-site and B-site order.…”

Section: A Structure Optimizationmentioning

confidence: 99%

“…Double-perovskites La 2 MnNiO 6 (LMNO) and La 2 MnCoO 6 (LMCO) have been proposed and investigated extensively because they are ferromagnetic insulators with large total moments, 5 and 6µ B /f.u. respectively 2,3 . Furthermore, they are low-cost, resistant to corrosion and recyclable compounds.…”

Section: Introductionmentioning

confidence: 99%

“…(Color online) Isothermal entropy change for an external field of 7T in LMNO from our two-spin mean-field calculation (full red line), and from experimental (blue dots) and effective one-spin mean-field (dashed black line) data 2. We plotted ∆S as a function of T − TC , where TC = 280K for the experimental and simple meanfield data, and TC = 527K for our mean-field results.The final equation for the entropy due to the Mn spins is:S M n m (T, H) = N k B ln sinh (β(h M F + gµ B H)(S z + 1/2)) sinh (β(h M F + gµ B H)/2) − N (h M F + gµ B H) T B(h M F + gµ B H, S z ).…”

mentioning

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
24
0
3
0
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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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Dielectric Behavior and Spontaneous Polarization as a Consequence of Berry Quantum Phase Effect: The case of La₂NiMnO₆ Double Perovskite—A New Approach to Polarization

Najar

Samad

Sultan

et al. 2022

Physica Status Solidi (b)

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Transition metal oxides have been the materials of interest in modern‐day science and technology. Among these materials, double perovskites have been studied very often. To explore such types of oxides and to provide a better understanding especially about lanthanum manganates, herein, the system of La2NiMnO6 is investigated, which exists in two phases, viz., monoclinic and rhombohedral via density functional theory. So far, the monoclinic phase which usually exists at low temperatures has been probed a lot; however, very little information is available about the rhombohedral phase and thus needs to be investigated. Herein, the rhombohedral phase of the material is simulated and various properties like band structure, electronic distribution of states, and absorption within the material are investigated. The study of the complex dielectric nature of the material and its refractive index with frequency variations of the incident field is also presented. The self‐interactions have been taken care‐off taking the Hubbard parameter into account. The spontaneous polarization for the first time as a berry phase using a quantum mechanical approach has also been calculated. The high dielectric constant at visible frequencies ensures the potential use of this material in the case of storage devices.

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A study of the phase transition and magnetocaloric effect in multiferroic La2MnNiO6 single crystals

Cited by 48 publications

References 48 publications

A Simple Computational Proxy for Screening Magnetocaloric Compounds

A Simple Computational Proxy for Screening Magnetocaloric Compounds

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

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

Dielectric Behavior and Spontaneous Polarization as a Consequence of Berry Quantum Phase Effect: The case of La₂NiMnO₆ Double Perovskite—A New Approach to Polarization

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A study of the phase transition and magnetocaloric effect in multiferroic La2MnNiO6 single crystals

Cited by 48 publications

References 48 publications

A Simple Computational Proxy for Screening Magnetocaloric Compounds

A Simple Computational Proxy for Screening Magnetocaloric Compounds

Electronic and magnetic properties of the double perovskites La2MnRuO6 and LaAMnFeO6(AGauvin-Ndiaye1, Tremblay2, Nourafkan3 2019Phys. Rev. B24030View full textAdd to dashboardCite

Dielectric Behavior and Spontaneous Polarization as a Consequence of Berry Quantum Phase Effect: The case of La2NiMnO6 Double Perovskite—A New Approach to Polarization

Contact Info

Product

Resources

About

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

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

Dielectric Behavior and Spontaneous Polarization as a Consequence of Berry Quantum Phase Effect: The case of La₂NiMnO₆ Double Perovskite—A New Approach to Polarization