Contact hyperfine field at Fe nuclei from density functional calculations

Novák, P.; Chlan, V.

doi:10.1103/physrevb.81.174412

Cited by 33 publications

(25 citation statements)

References 20 publications

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“…The hyperfine fields were calculated using correction procedure as described in Novák et al [23]. Atomic valences (in units of electron charge) and magnetic moments were determined using the Atoms in Molecules (AIM) method [24].…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

Hexagonal ferrites of X-, W-, and M-type in the system Sr–Fe–O: A comparative study

Töpfer

Seifert

Breton

et al. 2015

Journal of Solid State Chemistry

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Section: Ab Initio Calculationsmentioning

confidence: 99%

Hexagonal ferrites of X-, W-, and M-type in the system Sr–Fe–O: A comparative study

Töpfer

Seifert

Breton

et al. 2015

Journal of Solid State Chemistry

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“…The increased magnetic field is related to an increased localization of the 3d-electrons. Ti atoms cause a clear increase in the magnetic moments at Fe sites [16] and an increase in 57 Fe hyperfine magnetic field as Ti concentration increases [17]; then, the magnetic moments decrease.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Ti Content on α' Martensite Phase Transformation, and Magnetic Properties by Mössbauer Spectroscopy in Fe-30%Ni-x%Ti (wt%) Alloys

et al. 2018

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In this study, the influence of Ti content on the microstructure of the martensite bcc α ), which was formed by thermal effect, was investigated by scanning electron microscope and transmission electron microscope observations, in Fe-30Ni-xTi (x = 0.8, 1.8, 2.6) alloys. The crystallographic orientation relationship between austenite fcc (γ) and thermally induced bcc (α ) martensite was found to be as (111)γ//(011)α (Kurdjumov-Sachs (K-S)), by the electron diffraction analysis. The martensitic transformation temperature (Ms) of α martensite was determined as -41• C, -62• C, and -76• C in the alloys with 0.8%, 1.8%, and 2.6% Ti concentration, respectively. The Mössbauer spectrometer analysis has been revealed by a paramagnetic character for the austenite phase and magnetically order character for α martensite phase. Hyperfine magnetic field, isomer shift and volume fractions of phases were determined by the Mössbauer spectroscopy.

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“…Discrepancies similar to these have been found before for many other systems and have been ascribed to problems dealing with the core polarization contribution when the spin density functional theory is used on a LSDA level. [36][37][38][39] In particular, Novák and co-workers 37,40 showed that the contact hyperfine fields for 3d transition metal ferromagnets Fe, Co, Ni and some Fe compounds are underestimated by about 20%-30% by LSDA. Also, there are other aspects that have not been accounted for in a satisfactory way by LSDA-based calculations.…”

Section: Resultsmentioning

confidence: 99%

“…17 The local spin density approximation þ dynamical mean field theory (LSDA þ DMFT) calculated orbital magnetic moments have been used to scale the valence band contribution to the hyperfine field of Fe atoms. We also scaled the core polarization contribution, underestimated by the LSDA calculation methods, 37,40 in order to improve the agreement with Mössbauer measurements. The paper is organized as follows.…”

Section: Introductionmentioning

confidence: 99%

Enhanced iron magnetic moment in the ThFe11C2 intermetallic compound

Benea

Isnard

Minář

et al. 2011

Journal of Applied Physics

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Detailed theoretical investigations on the electronic and magnetic properties of the ThFe 11 C 2 compound have been performed using both the linear muffin-tin orbital and Korringa-Kohn-Rostocker methods of band structure calculation. The structure of the ThFe 11 C 2 compound has three inequivalent iron sites with different local environment. A strongly enhanced magnetic moment is observed on certain Fe positions, coexisting with much lower magnetic moments on other iron positions of the lattice. Band structure calculations indeed show that the Fe magnetic moments depend strongly on the local environment. The average Fe magnetic moment obtained from these calculations is in good agreement with the experimental average Fe moment obtained from magnetization measurements. The orbital contribution to the magnetic moment is found to be especially large on the Fe 4b position. Comparing calculated hyperfine fields with experimental results, it is found that the calculated and experimental hyperfine fields are correlated. However, similarly to the results reported before for elemental Fe, the magnitude of all calculated Fe hyperfine fields is about 25% smaller. The agreement with the Mössbauer measurements is improved by scaling the core polarization contribution and by estimating the orbital valence d-electrons contribution to the magnetic hyperfine fields using the local spin density approximation þ dynamical mean field theory calculated orbital moments.

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Contact hyperfine field at Fe nuclei from density functional calculations

Cited by 33 publications

References 20 publications

Hexagonal ferrites of X-, W-, and M-type in the system Sr–Fe–O: A comparative study

Hexagonal ferrites of X-, W-, and M-type in the system Sr–Fe–O: A comparative study

The Effect of Ti Content on α' Martensite Phase Transformation, and Magnetic Properties by Mössbauer Spectroscopy in Fe-30%Ni-x%Ti (wt%) Alloys

Enhanced iron magnetic moment in the ThFe11C2 intermetallic compound

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