Magnetic hyperfine interactions on Cd sites of the rare-earth cadmium compounds<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>R</mml:mi><mml:mtext>Cd</mml:mtext></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>R</mml:mi><mml:mo>=</mml:mo><mml:mi>Ce</mml:mi></mml:math>, Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er)

Cavalcante, F. H. M.; Neto, O. F. L. S. Leite; Saitovitch, H.; Cavalcante, José T.P.D.; Carbonari, A. W.; Saxena, R. N.; Bosch-Santos, B.; Pereira, Luíz Miguel; Mestnik-Filho, J.; Forker, M.

doi:10.1103/physrevb.94.064417

Cited by 8 publications

(11 citation statements)

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“…Highlighting the fact that another experimentals techniques was used by these other authors, Cavalcante Regarding magnetic properties, Buschow [35] reports that all compounds are ferromagnetic, Fuji et al relates that CeCd has a phase transition from ferromagnetic to paramagnetic in T c = 16.5K. For PrCd, Fuji et al reports a structure transition in T = 125K, and a transition from antiferromagnetic to paramagnetic in T = 40K Cavalcante et al agree with this, in the paper [13] also reports that PrCd is a antiferromagnetic compound. For NdCd Fuji et al does not report any structural instability.…”

Section: Recd Magnetismmentioning

confidence: 77%

“…In a paper from 1974, using the Faraday method for magnetics measures, Buschow [35] reported that the compounds: CeCd, PrCd, NdCd, SmCd, GdCd, TbCd, DyCd, HoCd and ErCd crystallizes in the CsCl structure, results corroborated by Fuji et al [34] for CeCd and NdCd, Cavalcante et al [13] for RECd with RE = Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho and Er and Ryan et al [40] for YbCd. Highlighting the fact that another experimentals techniques was used by these other authors, Cavalcante Regarding magnetic properties, Buschow [35] reports that all compounds are ferromagnetic, Fuji et al relates that CeCd has a phase transition from ferromagnetic to paramagnetic in T c = 16.5K.…”

Section: Recd Magnetismmentioning

confidence: 79%

“…Dominant as they are with respect to magnetism, 4f electrons do not significantly influence chemical bonds between atoms in solids and throughout the series the chemical properties of rare earths are similar [39,13]. However, each rare earth element has a different number of electrons 4f and this difference will directly affect the magnetic moments of these electrons [13].…”

Section: Chapter 2 Recd Compoundsmentioning

confidence: 99%

“…Together with this experimental technique, many theories were developed to understand the properties of these materials, the Density Functional Theory (DFT) [6,7,8] being one of those approaches frequently used for band structure calculations in solids. It has proven itself a good tool to study HI in a purely theoretical way [9,10], or in complement to the experimental results [11,12,13,2].…”

Section: Introductionmentioning

confidence: 99%

“…Thus, this work consists of the calculation of the hyperfine field of RECd (RE = Ce, Pr, Gd, Nd, Sm, Tb, Dy, Ho, Er, Eu, Tm and Yb) by first-principle methods based on the density functional theory using the ELK FP-LAPW code and implies a comparison of the results with the calculations already performed by the group using the code WIEN2k and with the experimental results [2,13].…”

Section: Introductionmentioning

confidence: 99%

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First principles calculations of hyperfine magnetic field in RECd compounds (RE=Ce,Gd and Er) using FP-LAPW ELK code

Maciel¹

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SCALISE MACIEL, Levy. First principles calculations of hyperfine magnetic field in RECd compounds (RE = Ce, Gd, and Er) using FP-LAPW ELK code. 2020. 149 p. Dissertação (Mestrado em Tecnologia Nuclear)-Instituto de Pesquisas Energéticas e Nucleares-IPEN-CNEN/SP. São Paulo. The use of nuclear techniques, mainly Time Differential Perturbed Angular Correlation Spectroscopy (PAC), for the study of materials provides information on the interactions between the energy levels of an atomic nucleus with the electrmagnetic fields surrounding this nucleus, and this type of phenomenon is called Hyperfine Interactions (HI). The information on these interactions is contained in various hyperfine quantities, among which the most important are the Electric Field Gradient (EFG) and the Magnetic Hyperfine Field (MHF). Given the gigantic scientific capacity of electronic structure calculations based on Density Functional Theory (DFT), they are a great tool for the investigation of HIs either as a purely theoretical study or as an addition to experimental measurements. This work implies calculating the hyperfine magnetic field in the RECd compounds (RE = Ce, Pr, Gd, Nd, Sm, Tb, Dy, Ho, Er, Eu, Tm and Yb) with first principles methods based on the density functional theory using the FP-LAPW ELK code and comparing the outcome to the experimental results, as well as to those obtained with the WIEN2k code. To achieve this goal, calculations were carried out for the RECd compounds. Firstly, the parameters needed to apply the calculation methodology were optimized, then the calculations were carried out by varying the polarization of spins for each compound in order to investigate their impact on MHF. After that, the MHF and the density of states (DOS) of all compounds in their various spin polarization configurations were calculated, so that a more thorough analysis of the results became possible. The work concludes with four appendices, the first is an explanation of the Born-Oppenheimer Approximation used to treat many-body systems, the second contains the proofs of the two main theorems of the DFT, the Hohenberg-Kohn Theorems, the third is a step-by-step tutorial on how to start a calculation with the ELK and the fourth comprises the optimization graphs which haven't got into the main text.

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Section: Recd Magnetismmentioning

confidence: 77%