First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Kakehashi, Y.; Patoary, M. Atiqur R.

doi:10.1143/jpsj.80.034706

Cited by 32 publications

(22 citation statements)

References 80 publications

(107 reference statements)

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“…For the temperature trend, Igoshev et al found a weak decrease of bcc-Fe effective moments with temperature [14]. Kakehashi and Patoary found a weak increase in effective moment with temperature in their dynamical CPA calculations for bcc Fe [16]. Leonov et al [5] used GGA+DMFT and calculated the temperature dependence of the square of the instantaneous local moments m 2 z .…”

Section: A Average Local Magnetic Momentsmentioning

confidence: 99%

“…With the advent of high performance computational resources, advanced first-principles techniques can now be applied to study the magnetic and electronic structure of Fe at elevated temperature. These include the dynamical mean field theory (DMFT) [5,[8][9][10][11][12][13][14], Hubbard models [15], the dynamical coherent potential approximation [16], extended Heisenberg models based on parameters calculated with density functional theory [17][18][19][20][21], spin cluster expansions [22][23][24], or spin-fluctuation theory [6]. For an overview of the recent advances in this field see, e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

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Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

et al. 2016

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We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

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Section: A Average Local Magnetic Momentsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

et al. 2016

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“…The influences of external stress on the electron density and the gradient distribution of the system are considered in the GGA function. So the more accurate calculation can be obtained by the selection of GGA function [19].…”

Section: Simulation Of the Process Of Stress-magnetism Couplingmentioning

confidence: 99%

The Magnetic Memory Effect of Ferromagnetic Materials in the Process of Stress-Magnetism Coupling

Wang

Peng

Wei

et al. 2017

Advances in Materials Science and Engineering

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Ferromagnetic materials can produce the magnetic memory effect under stress. This provides a practical method to measure stress concentration. The relation between stress and magnetic characteristic is analyzed through energy balance theory. Forcemagnetism coupling process of Fe-C crystal system is simulated by CASTEP software which is based on first principle. Electron band structure, electron density of states, and atomic magnetic moment in the process of force-magnetism coupling process are calculated. Experimental investigation of the magnetic memory effect of ferromagnetic material under different stresses has been undertaken in X52 pipeline. The results show that the magnetic characteristic of ferromagnetic material weakens under stress, and the magnetic memory signals intensity linearly decreases with the increasing stress. When material yields, the variation character of magnetic memory signals suddenly changes and the inflection points of the stress-B curves emerge. Experimental investigation is in agreement with the theoretical analysis.

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“…The dynamic theories based on the local approximation [4,5] do not allow to estimate the SRO quantitatively.…”

Section: Introductionmentioning

confidence: 99%

Spin-Density Correlations and Short-Range Order in Metals above the Curie Temperature

2018

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Abstract. In the dynamic spin-fluctuation theory, we calculate the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agrement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 5 Å) and slowly decreases with temperature.

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First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Cited by 32 publications

References 80 publications

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

The Magnetic Memory Effect of Ferromagnetic Materials in the Process of Stress-Magnetism Coupling

Spin-Density Correlations and Short-Range Order in Metals above the Curie Temperature

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