Electronic and optical properties of CeN

De, S. K.; Chatterjee, Subhashree

doi:10.1088/0022-3719/21/17/015

Cited by 11 publications

(7 citation statements)

References 18 publications

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“…[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%

“…8,9 The anomalous physical properties of this mononitride are attributed to the peculiar behavior of 4f electron of Ce ion. [8][9][10] The two kinds of pictures of Ce ions have been proposed in CeN. 8,9 The first one is so called mixed valence picture which suggests that the state of Ce ion in CeN fluctuates between the trivalent 4f 1 [5d6s6p] 3 configuration and tetravalent 4f 0 [5d6s6p] 4 configuration.…”

Section: Introductionmentioning

confidence: 99%

“…8,9 The first one is so called mixed valence picture which suggests that the state of Ce ion in CeN fluctuates between the trivalent 4f 1 [5d6s6p] 3 configuration and tetravalent 4f 0 [5d6s6p] 4 configuration. [8][9][10] However, the second picture suggests that the 4f electron of Ce in the CeN is itinerant. 8,9 Though various unusual physical properties, e.g., small lattice parameter as compared to that of the nitrides of other rare earth metals, optical conductivity, etc., could be interpreted satisfactorily using the mixed valence model, the large energy difference between the trivalent and tetravalent configurations does not support this model.…”

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: Introductionmentioning

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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“…Thus, CeN is similar to the collapsed ␣-phase of cerium metal, where the cerium f electrons are itinerant, contributing actively to the metallic conduction and cohesive properties [4]. Only a few theoretical or experimental papers have been devoted to the structural and electronic properties of CeN and other rare-earth mononitrides [4][5][6][7][8][9][10][11][12][13][14]. Epitaxial layers of CeN on Mg (0 0 1) have recently been investigated [15].…”

Section: Introductionmentioning

confidence: 99%

Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

Olsen¹,

Jørgensen²,

Gerward³

et al. 2012

Journal of Alloys and Compounds

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“…Previous DFT [11][12][13][14][15] and dynamical mean-field theory (DMFT) [16][17][18] calculations for CeN also showed the f -band formation and the mixedvalent behavior of Ce ions. It is thus generally accepted that f electrons in CeN are delocalized, so that CeN behaves as an α-Ce-like narrow f -band metallic system [6][7][8][9][10][11][12][13][14][15][16][17][18][19].…”

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confidence: 95%

Distinct topological properties in Ce monopnictides having correlated f electrons: CeN vs. CeBi

Ryu

Kim

et al. 2020

Phys. Rev. Research

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The hitherto-studied topological nature in Ce monopnictides (CePn) has been discussed based solely on their p-d band inversion, despite the existence of f electrons. Interestingly, however, we have found that CeN, the lightest CePn, has nontrivial Z 2 topology originating from f-d band inversion. Through density-functional theory and dynamical mean-field theory calculations, we have demonstrated that, among the correlated felectron systems of CePn, the lightest CeN is a coherent narrow f-band system having an f-d band-inverted topological Kondo insulator nature, whereas the heaviest CeBi is a strongly localized f-electron system having a conventional p-d band-inverted topological insulator nature. For CeN, topological surface states (TSSs) are identified clearly on three different (001), (110), and (111) surfaces. For CeBi, however, TSSs are identified only on the (111) surface. Furthermore, intriguing topological-crystalline insulator-type TSSs are identified on the (110) surfaces of both CeN and CeBi.

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Electronic and optical properties of CeN

Cited by 11 publications

References 18 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

Compressibility and structural stability of CeN from experiment and theory. The B1–B2 transition

Distinct topological properties in Ce monopnictides having correlated f electrons: CeN vs. CeBi

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