1.2.1.2.4 Atomic magnetic moment, magnetic moment density, g and g’ factor

Bonnenberg, D.; Hempel, K. A.; Wijn, H.P.J.

doi:10.1007/10311893_25

Cited by 7 publications

(9 citation statements)

References 58 publications

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“…As discussed in Sec. I, LSDA overbinds, which results in an underestimated equilibrium [39,40]. support the notion of a larger volume with SCAN (11.55Å 3 ) than with PBE (11.24Å 3 ).…”

Section: A Bcc-fesupporting

confidence: 64%

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Assessing the SCAN functional for itinerant electron ferromagnets

et al. 2018

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Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained approprietly normed (SCAN) [1] functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen-and van der Waals-bonded systems alike. In this work we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the 3d states are shifted to lower energies, as compared to experiments.

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“…As discussed in Sec. I, LSDA overbinds, which results in an underestimated equilibrium [39,40]. support the notion of a larger volume with SCAN (11.55Å 3 ) than with PBE (11.24Å 3 ).…”

Section: A Bcc-fesupporting

confidence: 64%

“…Experimental values for the spin magnetic moment, m s have been taken from Refs. [39,40] Below we discuss our results in detail for each element separately.…”

Section: Methodsmentioning

confidence: 99%

Assessing the SCAN functional for itinerant electron ferromagnets

et al. 2018

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“…The m l /m s value is calculated to be 0.06 ± 0.01. This value is in good agreement with the m l /m s ratio measurements for bcc Fe obtained from XMCD 0.043 [16], gyromegnetic ratio measurements 0.044 [17], neutron scattering experiments 0.062 [18] and EMCD measurements [5][19][20][21]. Thus, using the DA acquisition geometry allows for low noise and simultaneous acquisition of the EELS spectra at the C+ and C-positions enabling the measurement of the m l /m s ratio.…”

Section: Resultssupporting

confidence: 90%

Quantitative EMCD by use of a double aperture for simultaneous acquisition of EELS

et al. 2019

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The weak signal strength in electron magnetic circular dichroism (EMCD) measurements remains one of the main challenges in the quantification of EMCD related EELS spectra. As a consequence, small variations in peak intensity caused by changes of background intervals, choice of method for extraction of signal intensity and equally differences in sample quality can cause strong changes in the EMCD signal. When aiming for high resolution quantitative EMCD, an additional difficulty consists in the fact that the two angular resolved EELS spectra needed to obtain the EMCD signal are taken at two different instances and it cannot be guaranteed that the acquisition conditions for these two spectra are identical. Here, we present an experimental setup where we use a double hole aperture in the transmission electron microscope to obtain the EMCD signal in a single acquisition. This geometry allows for the parallel acquisition of the two electron energy loss spectra (EELS) under exactly the same conditions. We also compare the double aperture acquisition mode with the qE acquisition mode which has been previously used for parallel acquisition of EMCD. We show that the double aperture mode not only offers better signal to noise ratio as compared to qE mode but also allows for much higher acquisition times to significantly improve the signal quality which is crucial for quantitative analysis of the magnetic moments.

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“…i The results clearly show that, as pointed out in Section 2, the orbital magnetization in Fe, Co, and Ni is indeed a small effect of only a few percent compared to their spin magnetization of 2.083 µ B (Fe), 1.523 µ B (Co), and 0.518 µ B (Ni). 103 It is also interesting to see that the orbital magnetization is well described by the bare term M bare orb alone and the pseudopotential corrections ∆M bare orb , ∆M para orb , and ∆M dia orb are usually small. Although only a small effect, it can also be seen from these results that PBE gives slightly better results than LDA.…”

Section: Orbital Magnetization In Fe Co and Nimentioning

confidence: 99%

Theory of Orbital Magnetization in Solids

Thonhauser

2011

Int. J. Mod. Phys. B

114

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In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital magnetization in finite systems such as atoms and molecules is straight forward, in extended systems or solids it has long eluded calculations owing to the fact that the position operator is ill-defined in such a context. Approaches that overcome this problem were first developed in 2005 and in the first part of this review we present the main ideas reaching from a Wannier function approach to semi-classical and finite-temperature formalisms. In the second part, we describe practical aspects of calculating the orbital magnetization, such as taking k-space derivatives, a formalism for pseudopotentials, a single k-point derivation, a Wannier interpolation scheme, and DFT specific aspects. We then show results of recent calculations on Fe, Co, and Ni. In the last part of this review, we focus on direct applications of the orbital magnetization. In particular, we will review how properties such as the nuclear magnetic resonance shielding tensor and the electron paramagnetic resonance g-tensor can elegantly be calculated in terms of a derivative of the orbital magnetization.

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1.2.1.2.4 Atomic magnetic moment, magnetic moment density, g and g’ factor

Cited by 7 publications

References 58 publications

Assessing the SCAN functional for itinerant electron ferromagnets

Assessing the SCAN functional for itinerant electron ferromagnets

Quantitative EMCD by use of a double aperture for simultaneous acquisition of EELS

Theory of Orbital Magnetization in Solids

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