Preprint Review Version 1 This version is not peer-reviewed

Simulated thermomagnetic properties of DyAl2, HoAl2 and ErAl2 compounds in comparison with the results for TbAl2, GdAl2 and SmAl2 compounds calculated by ATOMIC MATTERS MFA Computation System

Version 1 : Received: 14 June 2018 / Approved: 14 June 2018 / Online: 14 June 2018 (14:48:55 CEST)

How to cite: Michalski, R.; Zygadło, J.; Lanczewski, T. Simulated thermomagnetic properties of DyAl2, HoAl2 and ErAl2 compounds in comparison with the results for TbAl2, GdAl2 and SmAl2 compounds calculated by ATOMIC MATTERS MFA Computation System. Preprints 2018, 2018060236 (doi: 10.20944/preprints201806.0236.v1). Michalski, R.; Zygadło, J.; Lanczewski, T. Simulated thermomagnetic properties of DyAl2, HoAl2 and ErAl2 compounds in comparison with the results for TbAl2, GdAl2 and SmAl2 compounds calculated by ATOMIC MATTERS MFA Computation System. Preprints 2018, 2018060236 (doi: 10.20944/preprints201806.0236.v1).

Abstract

We present the results of calculations of magnetic properties of 3 compounds from Laves phase C15 family: DyAl2, HoAl2 and ErAl2 performed with a new computation system called ATOMIC MATTERS MFA. We compare these findings with the recently published results for TbAl2, GdAl2 and SmAl2. The calculation methodology was based on the localized electron approach applied to describe the thermal evolution electronic structure of rare-earth R3+ ions over a wide temperature range and to compute magnetocaloric effect (MCE). Thermomagnetic properties were calculated based on the fine electronic structure of 4f9, 4f10 and 4f11 configurations of the Dy3+, Ho3+, Er3+ ions, respectively. Our calculations yield the magnetic moment value and direction; single-crystalline magnetization curves in zero field and external magnetic field applied in various directions of m(T, Bext); the 4f-electronic components of specific heat c4f(T, Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field -S(T, Bext). The cubic CEF parameter values used for DyAl2 calculations are taken from earlier research of A.L. Lima, A.O. Tsokol and recalculated for universal cubic parameters (Amn) for the RAl2 series. Our studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

Subject Areas

DyAl2, HoAl2, ErAl2, CEF, MFA, MCE, Atomic Matters.

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