Ab initio calculations of the electronic properties of new superconducting nanolaminates: Nb2SnC and Nb2SC1−x

Shein, I. R.; Бамбуров, В. Г.; Ivanovskiĭ, A. L.

doi:10.1134/s001250160611008x

Cited by 22 publications

(17 citation statements)

References 9 publications

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“…The same feature, i.e. the dominant role of transition metal d states in the near-Fermi region, was found also for other superconducting nanolaminates [13][14][15]. Finally, the obtained data also allow us to estimate the Sommerfeld constant (γ) for Ti 2 InC assuming the free electron model γ = (π 2 /3)N(E F )k 2 B .…”

Section: Electronic Propertiessupporting

confidence: 75%

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

Shein

Ivanovskiĭ

2009

Phys. Solid State

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The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered superconducting nanolaminate Ti 2 InC. The band structure, density of states and Fermi surface features are discussed. The optimized lattice parameters, independent elastic constants, bulk and shear moduli, compressibility are evaluated and discussed. The elastic parameters of the polycrystalline Ti 2 InC ceramics are estimated numerically for the first time.

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Section: Electronic Propertiessupporting

confidence: 75%

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

Shein

Ivanovskiĭ

2009

Phys. Solid State

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“…Very recently, Scabarozi et al [109] reported that epitaxial Nb 2 AlC thin films exhibit a superconducting transition at 440 mK. Further, theoretical studies have suggested that superconducting MAX phases should primarily be found among those whose corresponding MX phases are superconductors [298]. It is therefore remarkable that superconductivity has been reported for Ti 2 InC, despite the fact that it has never been reported for TiC, and it would be worthwhile to investigate whether any other TiC-based MAX phases are superconductors.…”

Section: Superconductivitymentioning

confidence: 99%

The M+1AX phases: Materials science and thin-film processing

et al. 2010

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This article is a critical review of the M n+1 AX n phases ("MAX phases", where n =1, 2, or 3) from a materials science perspective. MAX phases are a class of hexagonal-structure ternary carbides and nitrides ("X") of a transition metal ("M") and an A-group element. The most well known are Ti 2 AlC, Ti 3 SiC 2 , and Ti 4 AlN 3 . There are ~60 MAX phases with at least 9 discovered in the last five years alone. What makes the MAX phases fascinating and potentially useful is their remarkable combination of chemical, physical, electrical, and mechanical properties, which in many ways combine the characteristics of metals and ceramics. For example, MAX phases are typically resistant to oxidation and corrosion, elastically stiff, but at the same time they exhibit high thermal and electrical conductivities and are machinable. These properties stem from an inherently nanolaminated crystal structure, with M n+1 X n slabs intercalated with pure A-element layers. The research on MAX phases has been accelerated by the introduction of thin-film processing methods.Magnetron sputtering and arc deposition have been employed to synthesize single-crystal material by epitaxial growth, which enables studies of fundamental materials properties. However, the surface-initiated decomposition of M n+1 AX n thin films into MX compounds at temperatures of 1000-1100 °C is much lower than the decomposition temperatures typically reported for the corresponding bulk material. We also review the prospects for low-temperature synthesis, which is essential for deposition of MAX phases onto technologically important substrates. While deposition of MAX phases from the archetypical Ti-Si-C and Ti-Al-N systems typically require synthesis temperatures of ~800 °C, recent results have demonstrated that V 2 GeC and Cr 2 AlC can be deposited at ~450 °C. Also, thermal spray of Ti 2 AlC powder has been used to produce thick coatings. We further treat progress in the use of first-principles calculations for predicting hypothetical MAX phases and their properties. Together with advances in processing and materials 3 analysis, this progress has led to recent discoveries of numerous new MAX phases such as Ti 4 SiC 3 , Ta 4 AlC 3 , and Ti 3 SnC 2 . Finally, important future research directions are discussed. These include charting the unknown regions in phase diagrams to discover new equilibrium and metastable phases, as well as research challenges in understanding their physical properties, such as the effects of anisotropy, impurities, and vacancies on the electrical properties, and unexplored properties such as superconductivity, magnetism, and optics. 4

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“…Early theoretical studies have suggested that the superconductivities of MAX phases can be traced back to the properties of corresponding binary MX phases . However, Ti 2 InC and TiN are superconductors but the corresponding TiC and Ti 2 AlN are not.…”

Section: Introductionmentioning

confidence: 99%

Prediction of superconductivity of Ta₂AlC: in situ Raman spectrometry and density functional investigations

Xiang

Wang

Chen

et al. 2014

J Raman Spectroscopy

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In this paper, in situ Raman spectra of Ta 2 AlC are measured in the temperature range of 80-500 K at ambient pressure. The frequencies of the Raman modes decrease with increasing temperature, which have been explained by the anharmonic and thermal expansion effects. The line-width of E 2g (ω 3 ) mode increases at elevated temperatures, which is found to be due to the anharmonic phonon-phonon scatterings. On the other hand, the line-widths of E 2g (ω 1 ) and A 1g (ω 4 ) modes decrease continuously with increasing temperature, which is explained by the electron-phonon couplings of these two phonon modes with the Ta 5d electrons. The electron-phonon coupling strengths are obtained both in experiments and density functional calculations. Finally, Ta 2 AlC is predicted to be a new superconductive MAX phase.

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Ab initio calculations of the electronic properties of new superconducting nanolaminates: Nb2SnC and Nb2SC1−x

Cited by 22 publications

References 9 publications

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

The M+1AX phases: Materials science and thin-film processing

Prediction of superconductivity of Ta₂AlC: in situ Raman spectrometry and density functional investigations

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Ab initio calculations of the electronic properties of new superconducting nanolaminates: Nb2SnC and Nb2SC1−x

Cited by 22 publications

References 9 publications

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

Electronic and elastic properties of the superconducting nanolaminate Ti2InC

The M+1AX phases: Materials science and thin-film processing

Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations

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Product

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Prediction of superconductivity of Ta₂AlC: in situ Raman spectrometry and density functional investigations