Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

Raza, Zamaan; Errea, Ion; Oganov, Artem R.; Saitta, A. Marco

doi:10.1038/srep05889

Cited by 32 publications

(35 citation statements)

References 57 publications

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“…Recently, two new phases PN 3 and PN 2 were theoretically predicted. They are also only stable under high pressures 31 . The question is why so many PN phases can only exist under high pressures except for α-P 3 N 5 .…”

Section: Introductionmentioning

confidence: 99%

Stability of two-dimensional PN monolayer sheets and their electronic properties

Sun

et al. 2015

Phys. Chem. Chem. Phys.

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Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as α-, β-, and γ-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The α-PN and γ-PN have a buckled structure, whereas β-PN shows puckered characteristics. Their unique structures endow these atomic PN sheets with high dynamic stabilities and anisotropic mechanical properties. They are all indirect semiconductors and their band gap sensitively depends on the in-plane strain. Moreover, the nanoribbons patterned from these three PN monolayers demonstrate a remarkable quantum size effect. In particular, the zigzag α-PN nanoribbon shows size-dependent ferromagnetism. Their significant properties show potential in nano-electronics. The synthesis of the three phases of the PN monolayer sheet is proposed theoretically, which is deserving of further study in experiments.

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Section: Introductionmentioning

confidence: 99%

Stability of two-dimensional PN monolayer sheets and their electronic properties

Sun

et al. 2015

Phys. Chem. Chem. Phys.

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“…A large number of BCS superconductors have been theoretically proposed161718 as the development of computational crystal structure prediction tools1920 and methods. In this paper, we perform a systematic search for thermodynamically stable calcium bismuth at ambient and high pressure by using the variable-composition ab initio evolutionary algorithm212223 and density functional theory (DFT).…”

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confidence: 99%

Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity

Fan

2015

Sci Rep

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Using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures. In addition to the well-known tI12-Ca2Bi and oS12-CaBi2, a few more structures were found by our calculations, among which phase transitions were also predicted in Ca2Bi (tI12 → oI12 → hP6), Ca3Bi2 (hP5 → mC20 → aP5) and CaBi (tI2 → tI8), as well as a new phase (Ca3Bi) with a cF4 structure. All the newly predicted structures can be both dynamically and thermodynamically stable with increasing pressure. The superconductive properties of cF4-CaBi3, tI2-CaBi and cF4-Ca3Bi were studied and the superconducting critical temperature Tc can be as high as 5.16, 2.27 and 5.25 K, respectively. Different superconductivity behaviors with pressure increasing have been observed by further investigations.

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“…Filled skutterudite materials have attracted a great deal of attention for a large number of properties such as metal–insulator transitions, spin fluctuations, and heavy fermion behaviour [ 1 , 2 , 3 , 4 ]. Several compounds in the family of filled skutterudites also show the phenomenon of superconductivity [ 5 , 6 , 7 , 8 ]. They have the chemical formula MT 4 X 12 , where M is an electropositive metal (Sr, Ba, La, Pr, Th), T is a transition metal (Fe, Os, or Ru), and X usually represents a pnictogen (Sb, As, or P).…”

Section: Introductionmentioning

confidence: 99%

Transport and Point Contact Measurements on Pr1−xCexPt4Ge12 Superconducting Polycrystals

et al. 2020

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We performed a detailed investigation of the superconducting properties of polycrystalline Pr1−xCexPt4Ge12 pellets. We report the effect of Ce substitution, for x = 0.07, on magnetic field phase diagram H-T. We demonstrate that the upper critical field is well described by the Ginzburg–Landau model and that the irreversibility field line has a scaling behaviour similar to cuprates. We also show that for magnetic fields lower than 0.4 T, the activation energy follows a power law of the type ?−1/2, suggesting a collective pinning regime with a quasi-2D character for the Ce-doped compound with x = 0.07. Furthermore, by means of a point contact Andreev reflection spectroscopy setup, we formed metal/superconductor nano-junctions as small as tens of nanometers on the PrPt4Ge12 parent compound (x = 0). Experimental results showed a wide variety of conductance features appearing in the dI/dV vs. V spectra, all explained in terms of a modified Blonder–Tinkham–Klapwijk model considering a superconducting order parameter with nodal directions as well as sign change in the momentum space for the sample with x = 0. The numerical simulations of the conductance spectra also demonstrate that s-wave pairing and anisotropic s-waves are unsuitable for reproducing experimental data obtained at low temperature on the un-doped compound. Interestingly, we show that the polycrystalline nature of the superconducting PrPt4Ge12 sample can favour the formation of an inter-grain Josephson junction in series with the point contact junction in this kind of experiments.

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Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

Cited by 32 publications

References 57 publications

Stability of two-dimensional PN monolayer sheets and their electronic properties

Stability of two-dimensional PN monolayer sheets and their electronic properties

Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity

Transport and Point Contact Measurements on Pr1−xCexPt4Ge12 Superconducting Polycrystals

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