Accounting for spin fluctuations beyond LSDA in the density functional theory

Abstract

We present a method to correct the magnetic properties of itinerant systems in local spin density approximation (LSDA) and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system, Ni${}_3$Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia's theory. Moreover we show that in this material the role of the bandstructure is crucial in driving the transition. Finally we calculate the magnetic moment as a function of pressure, and find that it gives a scaling of the Curie temperature that is in good agreement with the experiment. The method can be easily extended to the antiferromagnetic case and applied, for instance, to the Fe-pnictides in order to correct the LSDA magnetic moment.

7 pages, 4 figures

References in corpus (6)

• High-temperature superconductivity in iron-based materials
• Electronic Structure of Fe-Based Superconductors
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
• Spin-fluctuation dominated electrical transport of Ni3Al at high pressure
• Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory

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