Magnetic properties of Ni2N

Nishihara, H.; Suzuki, Kazuhiro; Umetsu, Rie Y.; Kanomata, T.; Kaneko, T.; Zhou, Meijuan; Tsujikawa, Motokazu; Shirai, Masamitsu; Sakon, Takuo; Wada, Takahiro; Terashima, Kazuhiko; Imada, Saki

doi:10.1016/j.physb.2014.05.016

Cited by 8 publications

(10 citation statements)

References 24 publications

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“…Our results are thus in line with the indications of a magnetic instability found by Nishi-hara and coworkers. 31 The ferrimagnetic ordering found from the GGA+U calculations also explains the larger difference between the GGA and GGA+U values of the enthalpy of formation as compared to the corresponding results for Ni 3 N.…”

Section: B Ni2nmentioning

confidence: 76%

“…14,15,64 While this finding was supported by first principles calculations as based on the GGA, 14,15,31 magnetization measurements on bulk samples revealed spin-glass like behavior and initiated calculations, which showed onset of ferromagnetic order for an isotropically expanded lattice. 31 Again, in a first step we performed structure relaxations using VASP together with both GGA and GGA+U . From the former, lattice parameters of a = 2.815 Å and c = 3.644 Å were obtained.…”

Section: B Ni2nmentioning

confidence: 99%

“…The magnetic properties of Ni 2 N are still unclear. While measurements on thin layers as well as first principles calculations using the generalized-gradient approximation (GGA) of density functional theory (DFT) did not show any magnetic order, more recent experiments indicated spin-glass like behavior and proximity of a magnetic instability at increased volume [14,15,31].…”

Section: Introductionmentioning

confidence: 99%

“…While measurements on thin layers as well as first principles calculations using the generalized-gradient approximation (GGA) of density functional theory (DFT) did not show any magnetic order, more recent experiments indicated spin-glass like behavior and proximity of a magnetic instability at increased volume. 14,15,31 Finally, like CuN nickel mononitride seems not to have been investigated experimentally so far. 32 However, first principles calculations using the local density approximation (LDA) or the GGA showed that NiN assumes a metallic, non-magnetic ground state within the zincblende structure like the neighboring mononitrides CoN and CuN.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

2018

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The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides NiN and Ni2N are presented. The calculations are based on density functional theory and used the generalized gradient approximation (GGA) as well as the GGA+U approach. The latter turned out to be crucial for a correct description of the crystal phase stability and magnetic instabilities of both compounds. While for NiN GGA calculations predict a non-magnetic ground state with the zincblende structure, GGA+U calculations result in a half-metallic ferromagnet with the rocksalt structure in line with indications from the neighboring transition-metal nitrides making NiN a possible candidate for spin-filter devices. For Ni2N GGA calculations likewise lead to a non-magnetic behavior, which is contrasted with a ferrimagnetic ordering obtained from the GGA+U approach. This ground state results from complex three-dimensional exchange interaction via σ-type and πtype overlap of the Ni 3d orbitals with the N 2p orbitals and may explain the reported sensitivity of the magnetic ordering to details of the crystal structure. For both nitrides, experimental data are called for to confirm our predictions.

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Section: B Ni2nmentioning

confidence: 76%

Section: B Ni2nmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

2018

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“…19,25 Nickel mononitrides are yet to be evidenced experimentally. 26,27 On the basis of energetics of mononitrides, FeN and CoN are expected to be metastable.…”

Section: Introductionmentioning

confidence: 99%

Origin of anomalous diffusion in iron mononitride thin films

Tayal

Gupta

et al. 2015

Phys. Rev. B

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We have studied the origin of a counter intuitive diffusion behavior of Fe and N atoms in a iron mononitride (FeN) thin film. It was observed that in-spite of a larger atomic size, Fe tend to diffuse more rapidly than smaller N atoms. This only happens in the N-rich region of Fe-N phase diagram, in the N-poor regions, N diffusion coefficient is orders of magnitude larger than Fe. Detailed selfdiffusion measurements performed in FeN thin films reveal that the diffusion mechanism of Fe and N is different -Fe atoms diffuse through a complex process, which in addition to a volume diffusion, pre-dominantly controlled by a fast grain boundary diffusion. On the other hand N atoms diffuse through a classical volume-type diffusion process. Observed results have been explained in terms of stronger Fe-N (than Fe-Fe) bonds generally predicted theoretically for mononitride compositions of transition metals.

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Observation of the spin-glass behavior in iron nitride ε-Fe2N

Wang

Kan

et al. 2021

J Mater Sci: Mater Electron

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Magnetic properties of Ni2N

Cited by 8 publications

References 24 publications

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Origin of anomalous diffusion in iron mononitride thin films

Observation of the spin-glass behavior in iron nitride ε-Fe2N

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Magnetic properties of Ni2N

Cited by 8 publications

References 24 publications

Electronic structure and magnetic ordering of NiN and Ni 2 N from first principles

Electronic structure and magnetic ordering of NiN and Ni 2 N from first principles

Origin of anomalous diffusion in iron mononitride thin films

Observation of the spin-glass behavior in iron nitride ε-Fe2N

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles