Abstract
Spin-polarized first-principles total-energy calculations on the ordered transition-metal compounds FeRh and FePd are used to study the differences in their magnetic structure. In agreement with experiment, the calculations show that the ground state of FeRh is the CsCl structure with an antiferromagnetic spin arrangement, whereas the ground state of FePd is the CuAu structure with a ferromagnetic spin arrangement. In the preferred CuAu structure, FePd is expected to remain ferromagnetic up to its Curie temperature. However it is shown that if FePd could be constrained to have the CsCl structure, it would have an antiferromagnetic ground state and would be expected to undergo an antiferromagnetic to ferromagnetic transition similar to FeRh.
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© 1994 Springer Science+Business Media Dordrecht
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Moruzzi, V.L., Marcus, P.M. (1994). Magnetic Structure in Transition-Metal Compounds. In: Faulkner, J.S., Jordan, R.G. (eds) Metallic Alloys: Experimental and Theoretical Perspectives. NATO ASI Series, vol 256. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1092-1_42
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DOI: https://doi.org/10.1007/978-94-011-1092-1_42
Publisher Name: Springer, Dordrecht
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