Reversible high-pressure phase transition in LaN

Schneider, Sebastian B.; Baumann, Dominik; Salamat, Ashkan; Schnick, Wolfgang

doi:10.1063/1.4709392

Cited by 29 publications

(49 citation statements)

References 37 publications

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“…Additionally, we predict that upon further compression the B10 phase will transform to B2 structure at $165 GPa. Additionally, in ratio and internal parameter z along with the available experimental data 15 for LaN. Our theoretical c/a ratio and z parameter agree with experimental data within $8% and $2.8%, respectively, demonstrating that the theoretical calculations correctly reproduce the experimental data of LaN, 15 thereby supporting our findings on CeN.…”

Section: Resultssupporting

confidence: 78%

“…Finally to test whether the calculations carried out using present theoretical method can reproduce the experimental observations of Schneider et al 15 on statically compressed LaN, we have carried out total energy calculations on B1, B10, and B2 structures of these materials also. The theoretically determined enthalpy is compared for these three phases at various pressures in LaN (Fig.…”

Section: Resultsmentioning

confidence: 99%

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] Among these, the CeN is most interesting compound due to its unusual physical properties, e.g., anomalously small lattice parameters. 8,9 The anomalous physical properties of this mononitride are attributed to the peculiar behavior of 4f electron of Ce ion.…”

Section: Introductionmentioning

confidence: 99%

“…This high pressure B1 to B2 structural phase transition seen in CeN is in contrast to that observed in mononitrides of its left and right nearest neighbors in periodic table, LaN and PrN which have been reported to undergo B1 to a primitive tetragonal structural phase transition at $22.8 GPa and $40 GPa, respectively. 12,15 This tetragonal structure (B10) having space group symmetry of P4/nmm can be viewed as a distortion of CsCl structure with cation in the 2c(0, 1/2, z) and anion at 2a(0, 0, 0) positions. The value of z for LaN is reported to be 0.345, whereas that for PrN is obtained to be 0.3546.…”

Section: Introductionmentioning

confidence: 99%

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On the structural stability of CeN at high pressures: Ab initio calculations

Sahoo¹,

Joshi²,

Gupta³

2013

Journal of Applied Physics

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The structural stability of CeN under hydrostatic compression has been analyzed theoretically. The comparison of enthalpies calculated as a function of hydrostatic compression for rocksalt type (B1), tetragonal (B10), and CsCl type (B2) structures suggests that the B1 phase will transform to B10 structure at $53 GPa, which upon further compression will transform to B2 phase at $200 GPa. However, the static high pressure energy dispersive x-ray diffraction measurements on CeN by Olsen et al. [J. Alloys Compd. 533, 29 (2012)] report that the B1 phase transforms directly to B2 phase at $65 GPa. To resolve the discrepancy between our calculations and experimental results, we have performed lattice dynamic calculations on these structures. The phonon spectra calculated at zero pressure correctly show B1 phase to be dynamically stable, and B10 and B2 to be unstable. At 60 GPa, the B1 phase becomes dynamically unstable and the B10 structure emerges as a dynamically stable phase whereas B2 still remains unstable. At still higher pressure of !200 GPa, the B2 phase becomes not only the lowest enthalpy structure but also dynamically stable. These findings support the results of our static lattice calculations. Further, our calculated angle dispersive x-ray diffraction pattern of B1, B10, and B2 phases shows that most of the diffraction peaks of B10 phase except few weak peaks coincide with the peaks of either B1 or B2 phase; which may pose a difficulty in unambiguously identifying the high pressure phase until a sufficient amount of B1 phase is transformed to the new structure so that the weak peaks, if present, are also visible.

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Section: Resultssupporting

confidence: 78%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On the structural stability of CeN at high pressures: Ab initio calculations

Sahoo¹,

Joshi²,

Gupta³

2013

Journal of Applied Physics

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“…The direction of the shift is reversed for the neighboring Ln. Shortly following the PrN result, Schneider et al reported the same type of transition for LaN, 16 and the transition has since been rationalized in terms of a Peierls distortion. 17 Shortly before the publication of the LaN result by Schneider et al, a paper reporting experimental evidence for a (partial) B1 to B2 transition in CeN, using energy dispersive powder X-ray diffraction (ED-PXRD), was published by Staun Olsen et al 18 This result was also backed up by theoretical calculations.…”

Section: Introductionmentioning

confidence: 93%

Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

Nielsen

Ceresoli

Jørgensen

et al. 2017

Journal of Applied Physics

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The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 65 GPa, from the ambient rock salt B1 structure results in a distorted CsCl-like B10 structure, irrespective of the pressure medium. Our result unambiguously confirms two recent density functional theory (DFT) studies predicting the B10 phase to be stable at these pressures, rather than the B2 (CsCl type) phase previously reported. The B10 structure appears to approach the B2 structure as pressure is increased further, but DFT calculations indicate that an L1 0 structure (AuCu type) is energetically favored.

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Nitrides of Non‐Main Group Elements

Höhn

Niewa

2017

Handbook of Solid State Chemistry

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In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitridesMxNyhave already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits.Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped.Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z−with alkali, alkaline earth, or rare earth metal cations providing electroneutrality.

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Reversible high-pressure phase transition in LaN

Cited by 29 publications

References 37 publications

On the structural stability of CeN at high pressures: Ab initio calculations

On the structural stability of CeN at high pressures: Ab initio calculations

Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

Nitrides of Non‐Main Group Elements

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