2012/05/25 by L. Ortenzi, Luciano Ortenzi, I. I. Mazin +4 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Antiferromagnetism #Condensed matter physics #Curie temperature #Density functional theory #Ferromagnetism #Function (biology) #Iron-based superconductors research #Magnetic moment #Mathematics #Moment (physics) #Paramagnetism #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Rare-earth and actinide compounds #Scaling #Spin (aerodynamics) #Thermodynamics #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.86.064437
published as Phys. Rev. B 86, 064437 (2012) · 7 pages, 4 figures
arxiv created 2012/05/25 · openalex publication_date 2012/08/27 · arxiv updated 2013/06/06 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present a method to correct the magnetic properties of itinerant systems in the local-spin-density approximation (LSDA), and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system Ni3Al. 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 band structure 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 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.