Calculation of Electronic Structure and Field Induced Magnetic Collapse in Ferroic Materials Conference Paper uri icon


  • We have performed ab inito electronic structure calculations and Monte Carlo simulations of FeRh, Mn3GaC and Heusler intermetallics alloys such as Ni-Co-Cr-Mn-(Ga, In, Sn) which are of interest for solid refrigeration and energy systems, an emerging technology involving such solid-solid systems. The calculations reveal that the important magnetic phase diagrams of these alloys which show the magnetic collapse and allow predictions of the related magnetocaloric effect (MCE) which they exhibit at finite temperatures, can be obtained by ab initio and Monte Carlo computations in qualitatively good agreement with experimental data. This is a one-step procedure from theory to alloy design of ferroic functional devices.

author list (cited authors)

  • Entel, P., Arroyave, R., Singh, N., Sokolovskiy, V. V., & Buchelnikov, V. D.

citation count

  • 0

publication date

  • January 2015