Experimental and theoretical study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:math>at high pressure

Ho, Allen C.; Granger, Maurice K.; Ruoff, Arthur L.; Camp, P. E. Van; Doren, V. E. Van

doi:10.1103/physrevb.59.6083

Cited by 23 publications

(12 citation statements)

References 18 publications

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“…8͒, which was also observed by Ho et al 14 The calculated band gap increases from ␤ → ␥ is 1.5 to 5.5 eV ͑the GGA underestimate of the gap is well known͒. At 5.5 eV one may expect to see a completely transparent sample but, in fact, we see a strong yellow-orange tint.…”

Section: Discussionsupporting

confidence: 86%

“…[5][6][7] Its potential for use as an electrolyte in lithium batteries, 4 a hydrogen storage medium [8][9][10][11] and a component in the synthesis of GaN 12 have prompted several studies including investigations into its behavior at high pressure. 13,14 It has been demonstrated that Li 3 N retains its ionic character up to very high pressure while undergoing a significant structural transition. 13 Inelastic x-ray scattering experiments as well as first-principles calculations reveal that this structural change is accompanied by distinct changes in the electronic bands.…”

Section: Introductionmentioning

confidence: 99%

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Pressure-induced loss of electronic interlayer state and metallization in the ionic solidLi3N: Experiment and theory

et al. 2008

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Results of x-ray diffraction and nitrogen K-edge x-ray Raman scattering ͑XRS͒ investigations of the crystal and electronic structure of ionic compound Li 3 N across two high-pressure phase transitions ͓A. Lazicki et al., Phys. Rev. Lett. 95, 165503 ͑2005͔͒ are interpreted using density-functional theory. A low-energy peak in the XRS spectrum which is observed in both low-pressure hexagonal phases of Li 3 N and absent in the highpressure cubic phase is found to originate from an interlayer band similar to the important free-electron-like state present in the graphite and graphite intercalated systems, but not observed previously in ionic insulators. XRS detection of the interlayer state is made possible because of its strong hybridization with the nitrogen p bands. A pressure-induced increase in the band gap of the high-pressure cubic phase of Li 3 N is explained by the differing pressure dependencies of different quantum-number bands and is shown to be a feature of several low-Z closed-shell ionic materials.

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Section: Discussionsupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Pressure-induced loss of electronic interlayer state and metallization in the ionic solidLi3N: Experiment and theory

et al. 2008

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“…The equation of state EOS of the D 6h 4 phase has been measured up to 35 GPa [11]. The experimental P-V n data points 8 are plotted in the same figure which shows nice agreement with our ab initio calculation.…”

Section: Structural and Elastic Properties Of α-And β-Phasessupporting

confidence: 73%

“…The existence of high-pressure β-and γ-phases was confirmed in experiments and their behaviour at high pressure studied by different workers [9][10][11][12][13]. At ~0.5-0.6 GPa α-Li 3 N was observed to transform into a layered hexagonal structure β-Li 3 N (P6 3 /mmc).…”

Section: Introductionmentioning

confidence: 66%

Elastic Properties of α- and β-phases of Li3N

Hossain

Islam

2009

J. Sci. Res.

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Investigations of elastic properties of Li 3 N in both α-and β-phases have been made by firstprinciples methods (HF-LCAO, DFT as implemented in CRYSTAL98 and in CASTEP).The theoretical equation of state of the β-phase (D 4 6h structure) produced by our totalenergy calculations is compared with the experimental EOS. Five independent elastic constants are calculated for the first time for both the phases. These are compared with the available four elastic constants of α-Li 3 N estimated from the slopes of the acoustic branches in the long wavelength region of the measured phonon dispersion curves. The aggregate elastic moduli (B, G, E), the Poisson's ratio ( ) and the Debye temperature Θ D as a function of pressure are also calculated and the results discussed.

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“…It crystallizes in a hexagonal structure, α-Li 3 N, with a space group P6/mmm at ambient conditions at equilibrium pressure. The existence of high-pressure β-and γ-phases was confirmed in experiments and their behaviour at high pressure studied by different workers [1][2][3][4][5]. At ~0.5-0.6 GPa α-Li 3 N is observed to transform into a second layered hexagonal structure β-Li 3 N (P6 3 /mmc).…”

Section: Introductionmentioning

confidence: 74%