Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

Sun, Shih-Jye; Lin, Ken‐Huang; Ju, Shin‐Pon; Li, Jiayun

doi:10.1063/1.4897229

Cited by 8 publications

(5 citation statements)

References 41 publications

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“…The main interest in this article is to predict the T c of various cumulene carbon chains with different structural arrangements in the form of kinks. The electronic density of states of the carbon chain is simulated by the GGA functional in the Dmol 3 package 42 , 43 . Following the above technique to resolve the electric fields coupling to the electrons in the kink structural carbon chain, the solution of the time-independent Schrodinger equation of electrons can be determined.…”

Section: Methodsmentioning

confidence: 99%

A theoretical quest for high temperature superconductivity on the example of low-dimensional carbon structures

Wong

Lortz

Бунтов

et al. 2017

Sci Rep

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High temperature superconductivity does not necessarily require correlated electron systems with complex competing or coexisting orders. Instead, it may be achieved in a phonon-mediated classical superconductor having a high Debye temperature and large electronic density of states at the Fermi level in a material with light atoms and strong covalent bonds. Quasi-1D conductors seem promising due to the Van Hove singularities in their electronic density of states. In this sense, quasi-1D carbon structures are good candidates. In thin carbon nanotubes, superconductivity at ~15 K has been reported, and it is likely the strong curvature of the graphene sheet which enhances the electron-phonon coupling. We use an ab-initio approach to optimize superconducting quasi-1D carbon structures. We start by calculating a T c of 13.9 K for (4.2) carbon nanotubes (CNT) that agrees well with experiments. Then we reduce the CNT to a ring, open the ring to form chains, optimize bond length and kink structure, and finally form a new type of carbon ring that reaches a T c value of 115 K.

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Section: Methodsmentioning

confidence: 99%

A theoretical quest for high temperature superconductivity on the example of low-dimensional carbon structures

Wong

Lortz

Бунтов

et al. 2017

Sci Rep

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“…Most notably, Mattheiss et al [18] provided the first theoretical study investigating the Fermi surface of tungsten using a nonrelativistic approach, followed by Christensen et al, who expanded on this study by calculating the band structure using a relativistic augmentedplane-wave (APW) method coupling the theory results with experimentally obtained photoelectron spectra [27,28]. More recently, theoretical investigations have transitioned from calculating tungsten's band structure to more applicationdriven investigations into the interaction of molecules with tungsten surfaces, point defect studies, or the study of nanostructures [29][30][31][32][33][34]. Several approaches have been used to calculate the projected density of states (PDOS) of tungsten, but these results have not yet been directly compared (with photoionization cross section and broadening corrections) to high-resolution valence band spectra [16,20,22,26,27].…”

Section: Introductionmentioning

confidence: 99%

Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

et al. 2022

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Tungsten (W) is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterization of tungsten and tungsten-based compounds is x-ray photoelectron spectroscopy (XPS), which enables the assessment of chemical states and electronic structure through the collection of core level and valence band spectra. However, in the case of tungsten metal, open questions remain regarding the origin, nature, and position of satellite features that are prominent in the photoelectron spectrum. These satellites are a fingerprint of the electronic structure of the material and have not been thoroughly investigated, at times leading to their misinterpretation. The present work combines high-resolution soft and hard x-ray photoelectron spectroscopy (SXPS and HAXPES) with reflected electron energy loss spectroscopy (REELS) and a multitiered ab initio theoretical approach, including density functional theory (DFT) and many-body perturbation theory (G0W0 and GW + C), to disentangle the complex set of experimentally observed satellite features attributed to the generation of plasmons and interband transitions. This combined experiment-theory strategy is able to uncover previously undocumented satellite features, improving our understanding of their direct relationship to tungsten's electronic structure. Furthermore, it lays the groundwork for future studies into tungsten-based mixed-metal systems and holds promise for the reassessment of the photoelectron spectra of other transition and post-transition metals, where similar questions regarding satellite features remain.

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“…As a result, the phonon wavefunction in a SWCNT ( , , ) As the bond length of graphene is about 143 pm, we make use of the GGA functional [18,19] to simulate the dispersion curve and the phonon density of states in the linear carbon chain under the same bond distance of 143 pm based on the finite displacement method in which the corresponding supercell cut-off radius is 0.5nm [20]. In addition, the electronic DOS of the reference carbon chain is simulated by the GGA functional in the Dmol 3 package [21]. The lateral chain-to-chain separation between the isolated carbon chains is 1340 pm.…”

Section: Methodsmentioning

confidence: 99%

Superconductivity in ultra-thin carbon nanotubes and carbyne-nanotube composites: An ab-initio approach

Wong

Бунтов

Гусева

et al. 2017

Carbon

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Abstract:The superconductivity of the 4-angstrom single-walled carbon nanotubes (SWCNTs) was discovered more than a decade ago, and marked the breakthrough of finding superconductivity in pure elemental undoped carbon compounds. The van Hove singularities in the electronic density of states at the Fermi level in combination with a large Debye temperature of the SWCNTs are expected to cause an impressively large superconducting gap. We have developed an innovative computational algorithm specially tailored for the investigation of superconductivity in ultrathin SWCNTs. We predict the superconducting transition temperature of various thin carbon nanotubes resulting from electron-phonon coupling by an ab-initio method, taking into account the effect of radial pressure, symmetry, chirality (N,M) and bond lengths. By optimizing the geometry of the carbon nanotubes, a maximum T c of 60K is found. We also use our method to calculate the T c of a linear carbon chain embedded in the center of (5,0) SWCNTs. The strong curvature in the (5,0) carbon nanotubes in the presence of the inner carbon chain provides an alternative path to increase the T c of this carbon composite by a factor of 2.2 with respect to the empty (5,0) SWCNTs. Introduction:

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Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

Cited by 8 publications

References 41 publications

A theoretical quest for high temperature superconductivity on the example of low-dimensional carbon structures

A theoretical quest for high temperature superconductivity on the example of low-dimensional carbon structures

Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

Superconductivity in ultra-thin carbon nanotubes and carbyne-nanotube composites: An ab-initio approach

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