Electronic structure and vacancy formation of Li3N

Wu, Shixin; Dong, Zhili; Boey, Freddy Yin Chiang; Wu, Ping

doi:10.1063/1.3126449

Cited by 16 publications

(24 citation statements)

References 21 publications

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“…However, we observed a magnetic moment when Li vacancy in bulk Li 3 N was created using large supercells, e.g., 2× 2×2, consistent with the previous work [40]. However, the calculated formation energy of Li vacancy in bulk Li 3 N is large (3.30 eV).…”

supporting

confidence: 89%

Magnetic monolayer Li₂N: Density Functional Theory calculations

Rahman¹,

Rahman²,

Kanwal³

et al. 2017

EPL

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-Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li2N. It is shown that bulk Li3N is a non-magnetic semiconductor. The non-spin-polarized DFT calculations show that p electrons of N in 2D Li2N form a narrow band at the Fermi energy EF due to a low coordination number, and the density of states at the Fermi energy (g(EF)) is increased as compared with bulk Li3N. The large g(EF) shows instability towards magnetism in Stoner's mean-field model. The spinpolarized calculations reveal that 2D Li2N is magnetic without intrinsic or impurity defects. The magnetic moment of 1.0 μB in 2D Li2N is mainly contributed by the pz electrons of N, and the band structure shows half-metallic behavior. Dynamic instability in planar Li2N monolayer is observed, but a buckled Li2N monolayer is found to be dynamically stable. The ferromagnetic (FM) and antiferromagnetic (AFM) coupling between the N atoms is also investigated to access the exchange field strength. We found that planar (buckled) 2D Li2N is a ferromagnetic material with Curie temperature Tc of 161 (572) K. editor's choice Copyright c EPLA, 2017Introduction. -Currently, huge research efforts are undertaken to explore new 2D materials for a wide range of applications [1][2][3][4][5]. It is well known from semiconductor physics that reduced dimensionality not only affects the electronic structure [6] and the electronic density of states (DOS) near the Fermi energy, but also the electronic dispersion relations [7]. This effect of the dimensionality is particularly strong in 2D materials which, by definition, consist of a sheet only few atomic layers in thickness. Due to quantum confinement, the electronic bands in the remaining two in-plane directions can display metallic, insulating, or semiconducting behavior even at variance with the behavior in the 3D bulk compound from which they were derived [8][9][10][11][12][13][14][15]. In some cases, 2D materials have very unique electronic properties, i.e., Dirac cones in graphene, silicene, etc. [8,16]. There are also 2D magnetic materials, e.g., transition metal nitrides, where magnetism is due to d electrons [17,18]. Recently, magnetism has been predicted [19] and confirmed experimentally in a 2D compound of chromium [20]. In contrast, our present theoretical work predicts the possibility of 2D magnetism even in the absence of d electrons.

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confidence: 89%

Magnetic monolayer Li₂N: Density Functional Theory calculations

Rahman¹,

Rahman²,

Kanwal³

et al. 2017

EPL

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“…[16][17][18][19][20][21][22][23][24][25] The lattice dynamic properties of Li 3 N have been investigated using inelastic neutron scattering, 26 infrared Raman spectroscopy, 27 and ab initio calculations. 22,23,28 The phonon dispersion curves of Li 3 N have been studied by Kress 26 and Zhao.…”

Section: 15mentioning

confidence: 99%

“…Wu et al 24,25 studied the electronic structure and vacancy formation of Li 3 N and LiMN (M= Co, Ni, Cu). They found that transition metal substitution significantly influence the electronic structures and the Li vacancy formation of Li 3 N. The calculations indicate that transition metal substitution mainly takes place at Li(1) sites, which agree well with the experimental observations.…”

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confidence: 99%

Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates

Antropov

Antonov

2014

Phys. Rev. B

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We present the first principles investigation of the electronic structure and physical properties of doped lithium nitridometalates Li2(Li1−xMx)N (LiMN) with M = Cr, Mn, Fe, Co, and Ni. The diverse properties include the equilibrium magnetic moments, magneto-crystalline anisotropy, magneto-optical Kerr spectra and x-ray magnetic circular dichroism. We explain the huge magnetic anisotropy in LiFeN by its unique electronic structure which ultimately leads to a series of unusual physical properties. The most unique property is a complete suppression of relativistic effects and freezing of orbital moments for in-plane orientation of the magnetization. This leads to a huge spatial anisotropy of many magnetic properties including energy, Kerr and dichroism effects. LiFeN is identified as an ultimate single-ion anisotropy system where a nearly insulating state can be produced by a spin orbital coupling alone. A very non-trivial strongly fluctuating and sign changing character of the magnetic anisotropy with electronic doping is predicted theoretically. A very anisotropic and large Kerr effect due to the interband transitions between atomic like Fe 3d bands is found for LiFeN. A very strong anisotropy of the X-ray magnetic circular dichroism for the Fe K spectrum and a very weak one for the Fe L2,3 spectra in LiFeN is also predicted.

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“…Whereas the GGA calculated value is 3.65Å, which is comparable with the previous GGA data. 44 Using the optimized lattice constants, the calculated ∆H f is -3.10 (-1.69) eV with LSDA (GGA) whereas the experimental and the previous GGA values are -1.73 eV 45 and -1.59 eV, 44 respectively. We repeated the same calculations using the QE code 46 with LSDA and got similar results to SIESTA.…”

Section: Resultsmentioning

confidence: 95%

Defects-driven magnetism in bulk α-Li3N

Kanwal¹,

Rahman²

2018

Journal of Magnetism and Magnetic Materials

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Ab-initio calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk α-Li3N. Our calculations show that bulk Li3N is a non-magnetic semiconductor. Two types of Li vacancies (Li-I and Li-II) are considered, and Livacancies (either Li-I or Li-II type) can induce magnetism in Li3N with a total magnetic moment of 1.0 µB which arises mainly due to partially occupied N-p-orbitals around the Li vacancies. The defect formation energies dictate that Li-II vacancy, which is in the Li2N plane, is thermodynamically more stable as compared with Li-I vacancy. The electronic structures of Li-vacancies show half-metallic behavior. On the other hand N-vacancy does not induce magnetism and has a larger formation energy than Li-vacancies. N vacancy derived bands at the Fermi energy are mainly contributed by the Li atoms. Carbon is also doped at Li-I and Li-II sites, and it is expected that doping C at Li-I site is thermodynamically more stable as compared with Li-II site. Carbon can induce metallicity with zero magnetic moment when doped at Li-I site, whereas magnetism is observed when Li-II site is occupied by the C impurity atom and C-driven magnetism is spread over the N atoms as well. Carbon can also induce half-metallic magnetism when doped at N site in Li3N, and has a smaller defect formation energy as compared with Li-II site doping. The ferromagnetic (FM) and antiferromagnetic (AFM) coupling between the C atoms is also investigated, and we conclude that FM state is more stable than the AFM state.

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Electronic structure and vacancy formation of Li3N

Cited by 16 publications

References 21 publications

Magnetic monolayer Li₂N: Density Functional Theory calculations

Magnetic monolayer Li₂N: Density Functional Theory calculations

Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates

Defects-driven magnetism in bulk α-Li3N

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Electronic structure and vacancy formation of Li3N

Cited by 16 publications

References 21 publications

Magnetic monolayer Li2N: Density Functional Theory calculations

Magnetic monolayer Li2N: Density Functional Theory calculations

Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates

Defects-driven magnetism in bulk α-Li3N

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Magnetic monolayer Li₂N: Density Functional Theory calculations

Magnetic monolayer Li₂N: Density Functional Theory calculations