Why pressure induces an abrupt structural rearrangement in PdTe2 but not in PtTe2

Soulard, C.; Petit, P.E.; Deniard, Philippe; Evain, Michel; Jobic, Stéphane; Whangbo, M.-H.; Dhaussy, Anne Claire

doi:10.1016/j.jssc.2005.04.008

Cited by 28 publications

(68 citation statements)

References 27 publications

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“…19) This process is very likely to occur in IrTe 2 because of the contribution of Ir 5d and Te 5p bands. 16) We did not observe a noticeable change in the exponent n at x c , which is expected in the presence of quantum criticality, 19) although the peak in and dip in the Debye temperature Â D , indicative of phonon softening, shown in Figs. 1(c) and 1(d), respectively, suggest that critical fluctuations may exist around x c .…”

Section: þmentioning

confidence: 56%

“…1(c). The estimated value of is larger than that of band ¼ 5:1 mJ/ (molÁK 2 ) predicted using a band calculation, 16) which is indicative of mass enhancement. This is in accordance with the Wilson ratio of R W ' 1:6 (larger than unity) calculated from ' 7 mJ/(molÁK 2 ) and the Pauli paramagnetic susceptibility of Pauli ' 1:5 Â 10 À4 emu/mol after subtracting the core diamagnetism.…”

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confidence: 56%

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Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂

2012

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IrTe 2 , a layered compound with a triangular iridium lattice, exhibits a structural phase transition at approximately 250 K. This transition is characterized by the formation of Ir-Ir bonds along the b-axis. We found that the breaking of Ir-Ir bonds that occurs in Ir 1Àx Pt x Te 2 results in the appearance of a structural critical point in the T ¼ 0 limit at x c ' 0:035. Although both IrTe 2 and PtTe 2 are paramagnetic metals, superconductivity at T c ¼ 3:1 K is induced by the bond breaking in a narrow range of x ! x c in Ir 1Àx Pt x Te 2 . This result indicates that structural fluctuations can be involved in the emergence of superconductivity.

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confidence: 56%

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Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂

2012

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“…The reason behind the preference of PdTe 2 stable bulk structure to 1T originates from the interplay between oxidation state and charge distribution, which are the key factors to understand the stability of these polymorphs [58]. To demonstrate these phenomena, it is useful to note that Pt-based TMDs have a quadrivalent oxidation state due to the inclusion of f-orbitals, thus exhibiting 1T phase [59,60]. PdX 2 , on the other hand, have a lower divalent oxidation state, which can be achieved by formation of (X 2 ) 2− dimers due to the pairing the chalcogen atoms.…”

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confidence: 99%

Layer-dependent band engineering of Pd dichalcogenides: a first-principles study

et al. 2020

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Among the families of transition metal dichalcogenides (TMDs), Pd-based TMDs have been one of the less explored materials. In this study, we investigate the electronic properties of PdX 2 (X = S, Se, or Te) bulk and thin films. The analysis of structural stability shows that the bulk and thin film (1 to 5 layers) structures of PdS 2 exhibit pyrite, while PdTe 2 exhibits 1T. Furthermore, PdSe 2 exhibits pyrite in bulk and thin films down to the bilayer. Most surprisingly, PdSe 2 monolayer transits to 1T phase. For the electronic properties of the stable bulk configurations, pyrite PdS 2 and PdSe 2 , and 1T PdTe 2 , demonstrate semi-metallic features. For monolayer, on the other hand, the stable pyrite PdS 2 and 1T PdSe 2 monolayers are insulating with band gaps of 1.399 eV and 0.778 eV, respectively, while 1T PdTe 2 monolayer remains to be semi-metallic. The band structures of all the materials demonstrate a decreasing or closing of indirect band gap with increasing thickness. Moreover, the stable monolayer band structures of PdS 2 and PdSe 2 exhibit flat bands and diverging density of states near the Fermi level, indicating the presence of van Hove singularity. Our results show the sensitivity and tunability of the electronic properties of PdX 2 for various potential applications.

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“…No structural phase transition was found up to 27 GPa in experiment. 46 The optimized lattice constants under pressure are shown in Fig. 2.…”

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confidence: 99%

“…In addition, because the lattice constants under pressure optimized by GGA show about 2% systematic overestimation with the experimental data, 46 we calculated the band structures using the experimental data to estimate the overestimation (see Fig. S11 in the Supplemental Material 47 ).…”

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Manipulation of type-I and type-II Dirac points in PdTe2 superconductor by external pressure

Xiao

Gong

et al. 2017

Phys. Rev. B

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A pair of type-II Dirac cones in PdTe2 was recently predicted by theories and confirmed in experiments, making PdTe2 the first material that processes both superconductivity and type-II Dirac fermions. In this work, we study the evolution of Dirac cones in PdTe2 under hydrostatic pressure by the first-principles calculations. Our results show that the pair of type-II Dirac points disappears at 6.1 GPa. Interestingly, a new pair of type-I Dirac points from the same two bands emerges at 4.7 GPa. Due to the distinctive band structures compared with those of PtSe2 and PtTe2, the two types of Dirac points can coexist in PdTe2 under proper pressure (4.7-6.1 GPa). The emergence of type-I Dirac cones and the disappearance of type-II Dirac ones are attributed to the increase/decrease of the energy of the states at Γ and A point, which have the anti-bonding/bonding characters of interlayer Te-Te atoms. On the other hand, we find that the superconductivity of PdTe2 slightly decreases with pressure. The pressure-induced different types of Dirac cones combined with superconductivity may open a promising way to investigate the complex interactions between Dirac fermions and superconducting quasi-particles.

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Why pressure induces an abrupt structural rearrangement in PdTe2 but not in PtTe2

Cited by 28 publications

References 27 publications

Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂

Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂

Layer-dependent band engineering of Pd dichalcogenides: a first-principles study

Manipulation of type-I and type-II Dirac points in PdTe2 superconductor by external pressure

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Why pressure induces an abrupt structural rearrangement in PdTe2 but not in PtTe2

Cited by 28 publications

References 27 publications

Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe2

Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe2

Layer-dependent band engineering of Pd dichalcogenides: a first-principles study

Manipulation of type-I and type-II Dirac points in PdTe2 superconductor by external pressure

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Product

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Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂

Superconductivity Induced by Bond Breaking in the Triangular Lattice of IrTe₂