The Calculated Magnetic Properties and Magneto-caloric Effect in Compound MnAs

Arejdal, M.; Bahmad, L.; Benyoussef, A.

doi:10.1007/s10948-016-3954-8

Cited by 13 publications

(3 citation statements)

References 19 publications

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“…Concerning the structural stabilities, the competition between the hexagonal NiAs structure and the orthorhombic MnP structure was explained by different d-electron counts for simple 3d transition-metal phosphides [3], where counts below three favour the NiAs structure, while for higher counts the lower symmetry MnP phase is stabilized due to an increased metal-metal interaction. In the present invest igation, the d-electron count is fixed and only the non-metal atoms change moving down the pnictogen group from P to Bi increasing the volume and favoring the NiAs structure beyond P. Quite a few DFT and DFT+U calculations exist for MnP [4][5][6][7][8][9][10], MnAs [2,4,5,[11][12][13][14][15][16][17][18], MnSb [4,5,11,13,[19][20][21][22][23][24] and MnBi [11,13,[25][26][27][28][29][30] focussing mostly on magnetic properties.…”

Section: Introductionmentioning

confidence: 91%

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

Podloucky

Redinger

2018

J. Phys.: Condens. Matter

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Density functional theory (DFT) calculations for deriving enthalpies of formation ∆H for ferromagnetic MnX (X = P, As, Sb, Bi) compounds were made for the two competing structures, hexagonal B8 1 and orthorhombic B3 1 . Standard calculations were performed by using pseudopotentials with the generalized-gradient-approximation (PBE) as exchangecorrelation functional. Enhanced exchange-correlation interactions were included by making use of a so-called DFT+U approach which requires U eff = (U − J) as a parameter. Application of PBE potentials for all compounds and elementary phases (all-PBE) resulted in negative values of ∆H for MnP and MnAs in both structures whereby the result for MnP B3 1 agrees very well with experiment. For MnSb and MnBi the all-PBE calculation gives a positive nonbonding ∆H disagreeing with experiment. To overcome this discrepancy for MnSb and MnBi a DFT+U ansatz was employed for all compounds and elemental Mn. The values for U eff ranging between 0.7 for MnBi and 1.4 eV for MnAs were determined by fitting the DFT results to measured data of ∆H. As a reference for pure Mn the γ-Mn phase was taken with U eff = 1.3 eV by which choice the experimental volume is fitted. Atomic volumes and ionicities were derived applying Bader's concept resulting in ionicities of Mn less than +0.7.

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Section: Introductionmentioning

confidence: 91%

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

Podloucky

Redinger

2018

J. Phys.: Condens. Matter

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“…Using the Monte Carlo investigation, the magnetocaloric and magnetic properties of MnFe 4 Si 3 have been deduced and discussed. 21 In addition, Arejdal et al have calculated the magnetic properties and magneto-caloric effect of compounds such as MnAs 22 and MnBi. 23 To calculate the electronic and magnetic properties, the magnetocaloric effect of the studied compound 24 we applied both ab-initio calculations and Monte Carlo simulations (MCS).…”

Section: Introductionmentioning

confidence: 99%

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Benyoussef,

Jabar,

Bahmad

2023

J Am Ceram Soc.

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The hexaboride EuB6 has been proven to have qualities that theoretically travel from being electronic to being magneto‐caloric. Under GGA‐PBE and GGA + SOC + U schemes, first‐principles calculations have been used to examine the electronic band structure and density of states. The magnetic moment and the interaction constant have each been calculated using DFT. Additionally, the thermoelectric properties are considered within the particular transport restrictions in order to determine the dimensionless figure of merit (ZT). The extremum of the ZT for EuB6 is determined by using the Seebeck, electrical, thermal, and lattice conductivity coefficients, which are computed. At 1800 K, a maximum ZT of 0.22 is discovered. The computed values of optical conductivity, electron energy loss, absorption coefficient, dielectric tensor, refractive index, and extinction coefficient throughout the range of 0–13 eV anticipate the optical considerations of such an alloy. The infrared spectrum is that where this chemical is active. The critical temperature (Tc) has been determined using the Metropolis algorithm and the Monte Carlo simulation. The material exhibits a ferromagnetic to paramagnetic phase transition, as indicated by temperature‐dependent magnetization. The magnetocaloric efficiency of this material can be measured using the magnetic entropy change (−ΔSm) and the relative cooling power.

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“…Compared with the traditional gas compression refrigeration technology, the magnetic refrigeration technology based on magnetocaloric effect has the advantages of high efficiency and environmental friendliness, which is expected to become a new type of commercial refrigeration technology. [1][2][3][4][5][6][7] At present, magnetocaloric effect (MCE) is mainly characterized by isothermal magnetic entropy change (ΔS M ) and by the adiabatic temperature change (ΔT ad ). A lot of work has been done to find magnetic materials with large MCE, such as Gd 5 Si 2 Ge 2 , [8] MnFe(P 1Àx As x ), [9] La(Fe 13Àx Si x ) [10] RM 2 [11][12][13][14] (R ¼ rare earth element and M ¼ transition metal element), and R 2 T 2 X [15] compounds.…”

Section: Introductionmentioning

confidence: 99%

Regulation of Magnetic Phase Transition and Magnetocaloric Effect of DyCo_2−xCr_x Compounds

Chen

et al. 2021

Physica Status Solidi (b)

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The magnetic phase transition, magnetic and magnetocaloric effect of DyCo 2Àx Cr x (x ¼ 0.0-0.2) compounds have been studied. X-ray diffraction (XRD) data show that the main phases of DyCo 2Àx Cr x compounds are MgCu 2 -type cubic crystal structure, and the maximum atomic concentration of Cr in DyCo 2 is 5%. With the x changed from 0.0 to 0.2, both of the lattice parameter and cell volume increased, and the coercivity at 10 K increased from 890 to 2839 Oe. With the introduction of Cr atoms, the type of magnetic phase transition can be regulated from the first order to the second order. Under a 5 T magnetic field, the maximum magnetic entropy changes (ΔS M ) of DyCo 2Àx Cr x (x ¼ 0.0, 0.1, and 0.2) compounds are 10.4, 8.4, and 6.8 J kg À1 K À1 , respectively, but the relative cooling power (RCP) actually increases, with values of 290.6, 312.5, and 396.7 J kg À1 respectively, which is because the width at half-maximum of the ΔS M peak (δT FWHM ) is increased.

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The Calculated Magnetic Properties and Magneto-caloric Effect in Compound MnAs

Cited by 13 publications

References 19 publications

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Regulation of Magnetic Phase Transition and Magnetocaloric Effect of DyCo_2−xCr_x Compounds

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The Calculated Magnetic Properties and Magneto-caloric Effect in Compound MnAs

Cited by 13 publications

References 19 publications

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds

The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB6 compound: DFT and Monte Carlo study

Regulation of Magnetic Phase Transition and Magnetocaloric Effect of DyCo2−xCrx Compounds

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The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB₆ compound: DFT and Monte Carlo study

Regulation of Magnetic Phase Transition and Magnetocaloric Effect of DyCo_2−xCr_x Compounds