High pressure crystal structure of PrN

Cynn, Hyunchae; Lipp, M. J.; Evans, W. J.; Ohishi, Yasuo

doi:10.1088/1742-6596/215/1/012010

Cited by 11 publications

(15 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1(d)). 14 In this structure, isotypic with high pressure BaO, 15 the coordination of the lanthanoid is still eight-fold, but with the Ln-ion shifted from the center of the pseudo-CsCl cell towards the ab-face, resulting in four short and four long bonds. The direction of the shift is reversed for the neighboring Ln.…”

Section: Introductionmentioning

confidence: 90%

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

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 90%

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

View full text Add to dashboard Cite

show abstract

“…[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%

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

Sahoo¹,

Joshi²,

Gupta³

2013

Journal of Applied Physics

View full text Add to dashboard Cite

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.

show abstract

“…No experimental evidence is available up till now, but theoretically the B1-B2 transition has been predicted to occur at 62 GPa by Svane et al [4], and at 88 GPa by Rukmangad et al [12]. In contrast, the lanthanum and praseodymium monopnictides are known to transform under pressure from the B1 type structure to a distorted B2 type structure [20][21][22][23][24][25][26][27]. LaN is an exception, since it is predicted to undergo a pressure-induced B1-B2 transition at about 27 GPa [28].…”

Section: Introductionmentioning

confidence: 99%