First-principles study of magnetoelastic effect in the difluoride compounds<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>M</mml:mi></mml:math>F<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">Mn</mml:mi></mml:mrow></mml:math>, Fe, Co, Ni)

Das, Hena; Kanungo, Sudipta; Saha‐Dasgupta, Tanusri

doi:10.1103/physrevb.86.054422

Cited by 8 publications

(6 citation statements)

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“…Because the hybrid function can describe the band gap of materials more accurately than LDA or GGA without empirical parameters, we calculate the band structure of rutile-type MnF 2 based on the HSE06 functional (Figure b), which gives a band gap of 4.88 eV. The calculated band gaps using L( S )DA (1 eV), GGA (2.0 eV), and GGA + U (3.59 eV) are much smaller than half of the experimental measurement . As we all know, by including the electronic many-body effect, the GW 0 method can calculate the energy levels of low-excited states; therefore, it can more accurately describe the band gap of the material. − The band structure of rutile-type MnF 2 based on the GW 0 method is shown in Figure c, where the discrepancy for spin-up and spin-down along M-Γ is more obvious, and the calculated magnetic moment (4.57μ B ) is slightly lower than the simulation results of the HSE06 (4.64μ B ) and GGA + U (4.69μ B ) methods.…”

Section: Resultsmentioning

confidence: 99%

“…26 Because the hybrid function can describe the band gap of materials more accurately than LDA or GGA without empirical parameters, we calculate the band structure of rutile-type MnF 2 based on the HSE06 functional (Figure 1b), which gives a band gap of 4.88 eV. The calculated band gaps using L(S)DA (1 eV), 27 GGA (2.0 eV), 21 and GGA + U (3.59 eV) 8 are much smaller than half of the experimental measurement. 26 As we all know, by including the electronic many-body effect, the GW 0 method can calculate the energy levels of low-excited states; therefore, it can more accurately describe the band gap of the material.…”

Section: Resultsmentioning

confidence: 99%

“…CoF 2 and CuF 2 will undergo four and three phase transitions with increasing pressure, respectively. , In addition, a recent experiment has proved that the high- P phase of MnF 2 can effectively reduce the exciton migration between Mn 2+ , giving rise to a high photoluminescence efficiency . Therefore, the behaviors of rutile-type MnF 2 , such as the influence of magnetoelasticity on lattice parameters, , infrared (IR) phonon spectra, , electronic structure, ,, magnetic spin structure, spin-phonon interactions, and magnetic exchange coupling constants, have attracted much attention. Although a lot of studies have been conducted to investigate the characteristics of MnF 2 , its fundamental properties, band gap, and high- P phase-transition sequence, are still unclear.…”

Section: Introductionmentioning

confidence: 99%

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Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

et al. 2021

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The structural, electronic, and magnetic properties of MnF 2 under high pressure and high temperature are investigated based on the first-principles methods combined with the quasiharmonic approximation and structure-search method. The obtained results using different exchange-correlation functionals lead to a band gap between 7.3 and 10 eV for rutile-type MnF 2 . The band gap of rutile-type MnF 2 varies very slightly with pressure, giving rise to comparable pressure coefficients with the reported materials with the smallest pressure coefficient, such as diamond and SiC. At room temperature, the phase-transition sequence of rutile-type (P4 2 /mnm) → SrI 2 -type (Pbca) → cotunnite-type (Pnma) can be found, and temperature will strongly affect phasetransition behaviors, which may result in the reported experimental discrepancies about high-pressure phases.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

et al. 2021

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“…[38] In the field of engineering science, the knowledge of the elastic anisotropy is of the great importance as it provides information about the possibility of micro cracks to be introduced in a material. [39] In this context, we evaluate the anisotropy factor A by using the calculated elastic constants.…”

Section: -2mentioning

confidence: 99%

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg _0.75 TM _0.25 Te ( TM = Fe, Co, Ni): An ab-initio calculation

et al. 2016

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The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg 0.75 T M 0.25 Te (T M = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg 0.75 T M 0.25 Te alloys in the FM phase are also presented. For electronic properties, the spinpolarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the ( 110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

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“…The Ni atoms occupy high symmetry 2a Wyckoff positions and F atoms occupy 4f Wyckoff positions. The arrangement of F − ions surrounding Ni 2+ site forms a distorted octahedral in terms of four long and two short Ni–F bond lengths, leading to deviations in F-Ni-F bond angles from 90° 18 . The nature of weak ferromagnetism (FM) is attributed to either transverse or longitudinal week FM in anti-ferromagnetic systems.…”

Section: Introductionmentioning

confidence: 99%

Complex magnetic structure and magnetocapacitance response in a non-oxide NiF2 system

Arumugam

Sivaprakash

Dixit

et al. 2019

Sci Rep

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We report here on the complex magnetic structure and magnetocapacitance in NiF 2 , a non-oxide multifunctional system. It undergoes an anti-ferromagnetic transition near 68.5 K, superimposed with canted Ni spin driven weak ferromagnetic ordering, followed by a metastable ferromagnetic phase at or below 10 K. Our density functional calculations account for the complex magnetic structure of NiF 2 deduced from the temperature and the field dependent measurements. Near room temperature, NiF 2 exhibits a relatively large dielectric response reaching >10 3 with a low dielectric loss of <0.5 at frequencies >20 Hz. This is attributed to the intrinsic grain contribution in contrast to the grain boundary contribution in most of the known dielectric materials. The response time is 10 μs or more at 280 K. The activation energy for such temperature dependent relaxation is ~500 meV and is the main source for grain contribution. Further, a large negative magneto capacitance >90% is noticed in 1 T magnetic field. We propose that our findings provide a new non-oxide multifunctional NiF 2 , useful for dielectric applications.

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First-principles study of magnetoelastic effect in the difluoride compoundsMF2(M=Mn, Fe, Co, Ni)

Cited by 8 publications

References 22 publications

Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg _0.75 TM _0.25 Te ( TM = Fe, Co, Ni): An ab-initio calculation

Complex magnetic structure and magnetocapacitance response in a non-oxide NiF2 system

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First-principles study of magnetoelastic effect in the difluoride compoundsMF2(M=Mn, Fe, Co, Ni)

Cited by 8 publications

References 22 publications

Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method

Investigations of High-Pressure Properties of MnF2 Based on the First-Principles Method

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg 0.75 TM 0.25 Te ( TM = Fe, Co, Ni): An ab-initio calculation

Complex magnetic structure and magnetocapacitance response in a non-oxide NiF2 system

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Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg _0.75 TM _0.25 Te ( TM = Fe, Co, Ni): An ab-initio calculation