Magnetic properties of LiFePO4 compound: A Monte Carlo study

Masrour, R.; Jabar, A.; Benyoussef, A.; Hamedoun, M.; Hlil, E.K.

doi:10.1016/j.cplett.2015.07.007

Cited by 14 publications

(10 citation statements)

References 27 publications

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“…This temperature is lower T N = 20.8 K in undoped LiNiPO 4 [9][10][11][12][13][14][15] though it would be expected an increase T N because a Co-ion spin is larger a Ni-ion spin. So, we can assume that the Co magnetic moments are non-interacting with the Ni moments.…”

Section: Magnetic Propertiesmentioning

confidence: 80%

“…Order-order and order-disorder magnetic phase transitions are observed in LiNiPO 4 . At T N = 20.8 K, the phase transition occurs from a commensurate antiferromagnetic (AFM) structure to a paramagnetic state through an intermediate incommensurate (transverse spin wave) AFM phase [9][10][11][12][13][14][15]. Heating a sample up to temperature T IC = 21.8 K induces the transition to a paramagnetic state.…”

Section: Introductionmentioning

confidence: 99%

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Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure

Semkin¹,

Urusova²,

Hoser³

et al. 2022

J. Phys.: Condens. Matter

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The neutron diffraction, magnetic and heat capacity measurements have been carried out to study the polycrystalline sample LiNi0.5Co0.5PO4 prepared by the glycerol-nitrate synthesis method. Models of Ni- and Co-ion occupation the 4с octahedral position in a crystal structure LiNi0.5Co0.5PO4 are calculated for a paramagnetic state. The best model is the Ni- and Co-ions occupy the 4с site in Pnma patent space-group in sequence Ni-Co-Ni-Co or Co-Ni-Co-Ni. It is shown that nickel ions form ab planes alternating with the planes of cobalt ions in the direction of the c crystallographic axis. At 7 K, An average magnetic moment of 3d-ions is equal to 1.90 (9) μB. The moments are ordering antiferromagnetically and parrallel to the bc plane decreasing to zero at 15 K. In the high-spin state a temperature dependence of the Ni2+/Co2+ ion-magnetic moment is well described within the 2D Ising model with order parameter β = 0.198 and Néel temperature T N = 14.1 (1) K, obtained from heat capacity data. This temperature agrees well with T cr = 14.3 (2) K, determined with magnetic measurement. Maybe the short-range magnetic order exists in LiNi0.5Co0.5PO4 over temperatre region (14–16) K, that is confirmed by the maximum on a temperature dependence of the magnetization at 16.1 (5) K.

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Section: Magnetic Propertiesmentioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure

Semkin¹,

Urusova²,

Hoser³

et al. 2022

J. Phys.: Condens. Matter

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“…It can be seen from the variation trend of magnetic parameters ( Figure 12 ) that the saturation magnetization (Ms, emu/g), residual magnetization (Mr, emu/g) and hysteresis loop area of the hysteresis loop (kOe·emu/g) basically increase with the increase in magnesium oxide, while the coercivity Hc first increases and then decreases. For lithium iron phosphate, its Neel temperature T N is 50 K [ 62 , 63 ]. That is, it is antiferromagnetic when the temperature is lower than 50 K, and paramagnetic when the temperature is higher than 50 K. The six samples analyzed at room temperature should be paramagnetic, the hysteresis loop of theory should be a straight line, and the hysteresis loop area should be zero.…”

Section: Resultsmentioning

confidence: 99%

Structure and Magnetic Properties of AO and LiFePO4/C Composites by Sol-Gel Combustion Method

Yang

Zhang

et al. 2023

Molecules

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LiFePO4 takes advantage of structure stability, safety and environmental friendliness, and has been favored by the majority of scientific researchers. In order to further improve the properties of LiFePO4, AO-type metal oxides (MgO and ZnO) and LiFePO4/C composites were successfully prepared by a two-step sol-gel method. The effects of AO-type metal oxides (MgO and ZnO) on LiFePO4/C composites were studied. TG, XRD, FTIR, SEM and VSM analysis showed that the final product of the MgO and LiFePO4/C composite was about 70.5% of the total mass of the precursor; the complete main diffraction peak of LiFePO4 and MgO can be found without obvious impurity at the diffraction peak; there is good micro granularity and dispersion; the particle size is mainly 300 nm; the saturation magnetization (Ms), the residual magnetization (Mr) and the area of hysteresis loop are increased with the increase in MgO content; and the maximum Ms is 11.11 emu/g. The final product of ZnO and LiFePO4/C composites is about 69% of the total mass of precursors; the complete main diffraction peak of LiFePO4 and ZnO can be found without obvious impurity at the diffraction peak; there is good micro granularity and dispersion; the particle size is mainly 400 nm; and the coercivity (Hc) first slightly increases and then gradually decreases with the increase of zinc oxide.

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“…For the exchange-correlation potential V xc [ρ], the exact representation is unknown and additional approximations are required. In the works of Masrour et al (2015aMasrour et al ( , b, 2016Masrour et al ( , 2017Masrour et al ( , 2018, Kadim et al (2021) andEl Krimi et al (2020), magnetic properties of a number of iron compounds with various additives were calculated using the method of linear augmented plane wave based on DFT and Monte Carlo simulations within generalized gradient approximation GGA, Hubbard approximation and modified Becke-Johnson potential. In this work, the B3LYP hybrid functional was also used as the exchange correlation potential.…”

Section: The Modelmentioning

confidence: 99%

Calculation of energy and magnetic susceptibility of Fe atomic system during dislocation motion in magnetic field

Kraiev

Voronkov

Kraieva

2021

MMMS

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PurposeThe purpose is to calculate the change in the total energy of a small fragment of an idealized lattice of iron (in its pure form and with impurity atoms) containing an edge dislocation during its elementary motion at one interatomic spacing, both under the influence of a constant magnetic field and without it. The introduction of a magnetic field into the system is aimed at checking the adequacy of the description of the phenomenon of magnetoplasticity by changing the total energy of the atomic system.Design/methodology/approachThe design procedure is based on a quantum-mechanical description of the switching process of the covalent bond of atoms in the dislocation core. The authors used the method of density functional theory in the Kohn-Shem version, implemented in the GAUSSIAN 09 software package. Using the perturbation theory, the authors modeled the impact of an external constant magnetic field on the energy of a system of lattice atoms.FindingsThe simulation results confirmed the effect of an external constant magnetic field on the switching energy of the covalent bond of atoms in the dislocation core, and also a change in the magnetic susceptibility of a system of atoms with a dislocation. This complements the description of the magnetoplastic effect during the deformation of metals.Originality/valueThe authors created quantum-mechanical models of the dislocation motion in the Fe crystal lattice: without impurities, with a substitutional atom Cr and with an interstitial atom C. The models take into account the influence of an external constant magnetic field.

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Magnetic properties of LiFePO4 compound: A Monte Carlo study

Cited by 14 publications

References 27 publications

Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure

Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure

Structure and Magnetic Properties of AO and LiFePO4/C Composites by Sol-Gel Combustion Method

Calculation of energy and magnetic susceptibility of Fe atomic system during dislocation motion in magnetic field

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Magnetic properties of LiFePO4 compound: A Monte Carlo study

Cited by 14 publications

References 27 publications

Models of Ni- and Co-ion occupation in LiNi0.5Co0.5PO4 orthophosphate and its magnetic structure

Models of Ni- and Co-ion occupation in LiNi0.5Co0.5PO4 orthophosphate and its magnetic structure

Structure and Magnetic Properties of AO and LiFePO4/C Composites by Sol-Gel Combustion Method

Calculation of energy and magnetic susceptibility of Fe atomic system during dislocation motion in magnetic field

Contact Info

Product

Resources

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Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure

Models of Ni- and Co-ion occupation in LiNi_0.5Co_0.5PO₄ orthophosphate and its magnetic structure