Itinerant-electron metamagnetism and onset of weak ferromagnetism in laves phase Y(Co1−xGax)2 compounds

Ohta, M.; Fukamichi, K.; Fujita, Akira; Saito, H.; Goto, Tadashi

doi:10.1016/j.jmmm.2004.11.492

Cited by 3 publications

(1 citation statement)

References 11 publications

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“…We have already shown how these multisite interactions generate first-order magnetic phase transitions experimentally observed in several materials [33,47,50]. An itinerant electron metamagnetism producing first-order transitions was already described by Wolfarth and Rhodes [52], and examples have been reported and explained by Fujita et al for La(Fe x Si 1−x ) 13 compounds [53,54].…”

Section: Hierarchy Of Local Moment Correlation Functions and Their Ma...mentioning

confidence: 72%

Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

Mendive-Tapia,

Neugebauer,

Hickel

2022

Preprint

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We present a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is based on an adiabatic approximation of slowly varying local moment orientations, the so-called finite-temperature disordered local moment picture. It describes magnetic phase transitions and how electronic and/or magnetostructural mechanisms generate a discontinuous (first-order) character. We demonstrate that the statistical mechanics of the local moment orientations can be described by an affordable number of supercell calculations containing noncollinear magnetic configurations. The applicability of our approach is illustrated by firstly studying the ferromagnetic state in bcc Fe. We then investigate the temperature-dependent properties of a triangular antiferromagnetic state stabilizing in two antiperovskite systems Mn3AN (A = Ga, Ni). Our calculations provide the negative volume expansion of these materials as well as the ab initio origin of the discontinuous character of the phase transitions, electronic and/or magnetostructural, in good agreement with experiment.

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Section: Hierarchy Of Local Moment Correlation Functions and Their Ma...mentioning

confidence: 72%

Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

Mendive-Tapia,

Neugebauer,

Hickel

2022

Preprint

View full text Add to dashboard Cite

show abstract

First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change

et al. 2020

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Ab initiocalculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

2022

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Itinerant-electron metamagnetism and onset of weak ferromagnetism in laves phase Y(Co1−xGax)2 compounds

Cited by 3 publications

References 11 publications

Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change

Ab initiocalculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells

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