Preparation of Lutetium Nitride by Direct Nitridation

Suehiro, Takayuki; Hirosaki, Naoto; Yamamoto, Yoshinobu; Nishimura, Toshiyuki; Mitomo, Mamoru; Takahashi, Junichi; Yamane, Hisanori

doi:10.1557/jmr.2004.0124

Cited by 7 publications

(7 citation statements)

References 19 publications

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“…The optimized lattice constant ( a o ) and Bulk modulus ( B ) calculated are summarised in Table 1 along with other theoretical and experimental results for contrast and comparison. The computed lattice parameters and Bulk moduli have satisfactory agreement with experimental results and other reported theoretical data 8 16 29 30 . It is clear from Table 1 that the bulk modulus decreases as the radius of pnictide ion increases.…”

Section: Resultssupporting

confidence: 84%

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir

Jha

Islam

et al. 2016

Sci Rep

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In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.

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Section: Resultssupporting

confidence: 84%

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir

Jha

Islam

et al. 2016

Sci Rep

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“…This lattice is very close to the experimentally measured value of 4.766 Å [26]. The calculated lattice parameter is also consistent with the theoretically calculated values by other groups [27,28]. The equilibrium lattice constant for the 25% Mn-doped LuN in FM phase is calculated to 4.6094 Å and in the NM phase is 4.5674 Å.…”

Section: Structural Phase Stabilitysupporting

confidence: 90%

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

Sharma¹,

Abraham²,

Mahato³

et al. 2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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Diluted magnetic semiconductor (DMS) materials have gained a lot of attention in the last decade due to their possible use in spintronics. In this chapter, the effect of transition metal (TM) i.e., Mn and Fe doping on the structural, electronic, magnetic as well as optical properties of pure and doped LuN has been presented from the first principles density functional theory (DFT) calculation with the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) and Tran Blaha modified Becke-Johnson potential (TB-mBJ) as correlation potentials. The predicted Curie temperature is expected to be greater than room temperature in order to better understand the ferromagnetic phase stability, which has also been confirmed through the formation and cohesive energies. The calculated lattice constants for perfect LuN (rock-salt structure) are in good agreement with the experimental values. Interestingly, doping of Mn and Fe on pure LuN displays indirect band gap to a direct band gap with half metallic and metallic character. The detailed analyses combined with density of state calculations support the assignment that the Half-magnetism and magnetism are closely related to the impurity band at the origin of the hybridization of transition states in the Mn-doped LuN. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. The refractive index and dielectric constant show increase in comparison to the pure LuN. According to the Penn’s model, the predicted band gaps and static actual dielectric constants vary. These band gaps are in the near visible and ultraviolet ranges, as well as the Lu0.75TM0.25N (TM = Fe, Mn) materials could be considered possible candidates for the production of optoelectronic, photonic, and spintronic devices in the future.

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“…In this thesis the convention is that for a substrate cut to expose the (001) face the out-of-plane direction is [001] and the in-plane directions are [100] 111) and (002) peaks. Experimental [15,83,84] and theoretical [13,42] reference values for the lattice constant are also included.…”

Section: Xrdmentioning

confidence: 99%

Electronic Structure of the Rare-Earth Nitrides

Preston¹

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<p>The rare-earth nitrides (ReNs) are a class of novel materials with potential for use in spintronics applications. Theoretical studies indicate that among the ReNs there could be half-metals, semimetals and semiconductors, all exhibiting strong magnetic ordering. This is because of the complex interaction between the partially filled rare-earth 4f orbital and the nitrogen 2p valence and rare-earth 5d conduction bands. This thesis uses experimental and theoretical techniques to probe the ReN electronic structure. Thin films of SmN, EuN, GdN, DyN, LuN and HfN have been produced for study. Basic characterization shows that the films are of a high quality. The result of electrical transport, magnetometry, and optical and x-ray spectroscopy are interpreted to provide information on the electronic structure. SmN, GdN, DyN are found to be semiconductors in their ferromagnetic ground state while HfN is a metal. Results are compared with density functional theory (DFT) based calculations. The free parameters resulting from use of the local spin density approximation with Hubbard-U corrections as the exchange-correlation functional are adjusted to reach good agreement with x-ray absorption and emission spectroscopy at the nitrogen K-edge. Resonant x-ray emission is used to experimentally measure valence band dispersion of GdN. No evidence of the rare-earth 4f levels is found in any of the K-edge spectroscopy, which is consistent with the result of M-edge x-ray absorption which show that the 4f wave function of the rare-earths in the ReNs are very similar to those of rare-earth metal. An auxillary resonant x-ray emission study of ZnO is used to map the dispersion of the electronic band structure across a wide range of the Brillouin zone. The data, and calculations based on GW corrections to DFT, together provide a detailed picture of the bulk electronic band structure.</p>

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Preparation of Lutetium Nitride by Direct Nitridation

Cited by 7 publications

References 19 publications

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

Electronic Structure of the Rare-Earth Nitrides

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