First-principles calculations of the magnetic hyperfine field at Cd sites in RECd (RE = rare-earth element)
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2016
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INTERNATIONAL CONFERENCE ON HYPERFINE INTERACTIONS AND THEIR APPLICATIONS
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Binary magnetic compounds based on rare-earth (RE) elements of the type REX, where X is
a transition metal, with the simplest stoichiometry and crystalline cubic structure, are
isostructural systems with different RE constituents, which differ only slightly in the
crystallographic properties, but strongly in the magnetic properties. They thus offer
excellent conditions for the separation of the magnetic from other solid-state parameters
and permit the magnetism studies. However, in most RE compounds and, particularly when
X=Cd, details of the magnetic structure at an atomic scale are not available mainly because
is not possible to use neutron diffraction to investigate them. In this paper, the magnetic
hyperfine field (mhf) at Cd sites in RECd compounds was studied by first-principles
calculation. These compounds crystalizes in the CsCl prototype cubic structure (Pm-3m
space-group) and order ferromagnetically below the Curie temperature with exception of
PrCd, which presents antiferromagnetism. Recently, it was observed an unexpected
transition in the mhf at 111Cd in DyCd below 40 K, when mhf vanishes [1]. We have used the
density functional theory framework with full potential Augmented Planes Waves plus local
orbitals (APW+lo) method embodied in the WIEN2k code to simulate electronic structures
of the ferromagnetic and antiferromagnetic crystal cells in these compounds. For the
exchange-correlation effects we chose local density approximation. The mhf at Cd sites and
the formation energy were calculated for each compound as well as the density of states
were obtained. Results of mhf are in very good agreement (less than 10%) with the
experimental values previously reported [1]. Interestingly, for DyCd the energy for the
formation of the antiferromagnetic ordering with (π, π, 0) structure is smaller than that for
the ferromagnetic and others possible antiferromagnetic phases. As far as we know, it is
the first time that such an excellent agreement between the calculated and experimental
mhf at Cd sites is observed. Moreover, this results is even more important because the
calculations were fully variational without the use of the Hubbard model which takes into
account the on-site correlation of 4f electrons.
Como referenciar
PEREIRA, LUCIANO F.; MESTNIK-FILHO, JOSE; CARBONARI, ARTUR; CAVALCANTE, FABIO; LEITE-NETO, OSMAR. First-principles calculations of the magnetic hyperfine field at Cd sites in RECd (RE = rare-earth element). In: TEMST, KRISTIAAN (ed.); VANTOMME, ANDRE (ed.); COTTENIER, STEFAAN (ed.); PEREIRA, LINO (ed.). In: INTERNATIONAL CONFERENCE ON HYPERFINE INTERACTIONS AND THEIR APPLICATIONS, July 3-8, 2016, Leuven, Belgium. Abstract... Leuven, Belgium: Instituut voor Kern- en Stralingsfysica, 2016. Disponível em: http://repositorio.ipen.br/handle/123456789/28084. Acesso em: 30 Dec 2025.
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