Abstract:When the rare earth mononitrides (RENs) first burst onto the scientific scene
in the middle of last century, there were feverish dreams that their strong
magnetic moment would afford a wide range of applications. For decades research
was frustrated by poor stoichiometry and the ready reaction of the materials in
ambient conditions, and only recently have these impediments finally been
overcome by advances in thin film fabrication with ultra-high vacuum based
growth technology. Currently, the field of research … Show more
“…The structural, magnetic and electronic properties of rare-earth monopnictides were reviewed recently [1,2]. In these reviews it was emphasized that the experimental data on the rare-earth monopnictides are rather scattered, and often lead to contradicting results, due to difficulties in obtaining samples of good quality.…”
Section: Introductionmentioning
confidence: 99%
“…Thus, controversies concerning their electronic structure, transport and magnetic properties exist in literature. In the same reviews [1,2] the results of different electronic structure calculations of RN compounds were also compared. The description of the strongly correlated 4f states within the band theory is shown to require methods which go beyond density functional theory (DFT) in the standard local spin density approximation (LSDA).…”
Abstract. The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2p) band polarization of ≃ 0.3 µ B is induced by Sm(4f )-N(2p) hybridization, and a half-metallic ground state is obtained. By including spin-orbit coupling the magnetic structure was shown to be antiferromagnetic of type II, with Sm spin and orbital moments nearly cancelling. This results into a semiconducting ground state, which is in agreement with experimental results.
“…The structural, magnetic and electronic properties of rare-earth monopnictides were reviewed recently [1,2]. In these reviews it was emphasized that the experimental data on the rare-earth monopnictides are rather scattered, and often lead to contradicting results, due to difficulties in obtaining samples of good quality.…”
Section: Introductionmentioning
confidence: 99%
“…Thus, controversies concerning their electronic structure, transport and magnetic properties exist in literature. In the same reviews [1,2] the results of different electronic structure calculations of RN compounds were also compared. The description of the strongly correlated 4f states within the band theory is shown to require methods which go beyond density functional theory (DFT) in the standard local spin density approximation (LSDA).…”
Abstract. The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2p) band polarization of ≃ 0.3 µ B is induced by Sm(4f )-N(2p) hybridization, and a half-metallic ground state is obtained. By including spin-orbit coupling the magnetic structure was shown to be antiferromagnetic of type II, with Sm spin and orbital moments nearly cancelling. This results into a semiconducting ground state, which is in agreement with experimental results.
“…One was reactive ball milling (Fritsch Ltd.: P-6) under an ammonia atmosphere and the other was high-pressure reactions (12)(13)(14) in an autoclave at 473-573 K for 48 h. In a typical preparation of cerium amide by ball milling [19], cerium dihydride (0.25 g) was placed in a grinding bowl (made of zirconia; volume of 45 cm 3 ), followed by introduction of 0.3 MPa ammonia. The mixtures were subjected to ball milling with zirconia balls (diameter: 3 mm, 55 g) for 0.25-20 h, operated at 650 rpm.…”
Section: Procedures Of Sample Preparationmentioning
confidence: 99%
“…There have been studies reported on many processes for the preparation of nitrides [14,15], but none is fully satisfactory for catalysts. The direct reaction of RE metals with ammonia or nitrogen at elevated temperatures is undesirable for the preparation of stoichiometric nitrides [16].…”
Abstract-By the use of the thermal decomposition of rare earth (RE) amides to nitrides, the preparation of nanostructural RE nitrides (CeN, PrN, NdN, SmN, GdN, TbN, DyN, HoN and ErN)
“…2 For a recent discussion and extensive overview of the literature, see Ref. 1. On the experimental side, this uncertainty is related to the difficulty in achieving purely stoichiometric 1:1 RE:N ratio.…”
Using quasiparticle self-consistent GW calculations, we show that DyN has an unusual nearly zero indirect gap semimetallic band structure in which the states near the valence band maximum are fully minority spin polarized at Γ while the states near the conduction band minimum (at X) have fully majority spin character. This arises due to a strong hybridization of one of the minority spin f -states of Dysprosium with the N-2p bands. The reason why only one of the f bands hybridizes is explained using symmetry arguments. We show that in HoN, this hybridization is already strongly reduced because of the deeper Ho-4f minority spin states.
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