WSEAS Transactions on Applied and Theoretical Mechanics
Print ISSN: 1991-8747, E-ISSN: 2224-3429
Volume 12, 2017
Predictions of Thermomagnetic Properties of TbAl2 and GdAl2 Performed with ATOMIC MATTERS MFA Computation System
Authors: ,
Abstract: We present the results of non-free parameter calculations of properties of TbAl2 and GdAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA [1,2]. A localized electron approach was applied to describe the electronic structure evolution of Tb and Gd ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2 and GdAl2 were calculated based on the fine electronic structure of the 4f8 and 4f7 electronic configuration of the Tb and Gd ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions 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 -ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from [3] and recalculated for universal cubic parameters set for the RAl2 series: A4=+7.164Ka0 and A6 =-1.038Ka0. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These 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.
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Pages: 57-68
WSEAS Transactions on Applied and Theoretical Mechanics, ISSN / E-ISSN: 1991-8747 / 2224-3429, Volume 12, 2017, Art. #8