First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system

Zacherl, Chelsey L.; Saal, James E.; Wang, Y.; Liu, Zhe

doi:10.1016/j.intermet.2010.08.032

Cited by 13 publications

(10 citation statements)

References 37 publications

(34 reference statements)

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“…Direct relaxation of the hcp structure could result in a loss of symmetry if the angles between the primitive lattice vectors became too distorted during relaxation. 36 In this paper, we consider two kinds of relaxation processes with the goal of choosing the lowest energy that still maintains the overall symmetry of the SQS: (i) constrained relaxation, which simultaneously relaxes the volume and the shape of the cell but not the atomic positions and (ii) full relaxation, which relaxes the atomic The Journal of Physical Chemistry C ARTICLE positions as well as the volume and the shape of the cell. We use Z, W, CR, and FR to denote zinc-blende, wurtzite structures, constrained, and full relaxations, respectively.…”

Section: ' Introductionmentioning

confidence: 99%

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution

Zheng

Zacherl

et al. 2011

J. Phys. Chem. C

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We have systematically studied band bowing, band edges, and electronic properties of both zinc-blende and wurtzite Cd1–x Zn x S solid solutions by using a special quasirandom structures approach combined with hybrid DFT calculations. Hybrid DFT gives a more accurate description of the lattice constants, formation enthalpies, and electronic structures of the parent semiconductors than standard DFT. Alloying CdS with ZnS causes a downward band bowing that is dominated by volume deformation. The conduction- and valence- band edges straddle the redox potentials of (O2/H2O) and (H+/H2) over the whole Zn concentration range. The high photocatalytic activity of Cd1–x Zn x S is due to the elevation of the conduction band minimum (CBM). The optimal Zn content is around 0.5, determined as a result of balancing the elevation of the CBM and the widening of the band gap. The valence bandwidth increases with Zn content and thus raises the mobility of photogenerated holes, which may be related to photocorrosion and lead to the leaching of Zn in Cd1–x Zn x S photocatalyst during water splitting.

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Section: ' Introductionmentioning

confidence: 99%

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution

Zheng

Zacherl

et al. 2011

J. Phys. Chem. C

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“…The calculated thermodynamic properties in this work are consistent with experimental data. , previous work [56] and SGTE [48]. Those for all the intermetallics are also shown, experimental data of Fe 3 Sn is obtained from our previous studies [31,32].…”

Section: Metastable Phase Diagrammentioning

confidence: 65%

“…Figure 2: Heat capacity of pure Fe and Sn from DFT calculations in comparison with the experiment data[51,53,54,55], previous work[56] and SGTE[48]. Those for all the intermetallics are also shown, experimental data of Fe 3 Sn is obtained from our previous studies[31,32].…”

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confidence: 87%

Thermodynamical and topological properties of metastable Fe3Sn

Samathrakis¹,

Chen²,

Hu³

et al. 2022

Preprint

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Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to evaluate the intermetallics' finite-temperature heat capacity (C p ). A consistent thermodynamic assessment of the Fe-Sn phase diagram was achieved by using the experimental and DFT results, together with all available data from previous publications. Hence, the metastable phase Fe 3 Sn was firstly introduced into the current metastable phase diagram, and corrected phase locations of Fe 5 Sn 3 and Fe 3 Sn 2 under the newly measured corrected temperature ranges. Furthermore, the anomalous Hall conductivity and anomalous Nernst conductivity of Fe 3 Sn were calculated, with magnetization directions and doping considered as perturbations to tune such transport properties. It was observed that the enhanced anomalous Hall and Nernst conductivities originate from the combination of nodal lines and small gap areas that can be tuned by doping Mn at Fe sites and varying magnetization direction.

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“…We observe other Raman bands, at 891, 2825, 2892, 2914 and 2935 cm −1 in graphene/(1.2 ML Au)/Re (figure 5). It is excluded than any of these five bands corresponds to a first-order or a secondorder scattering process involving rhenium phonons [79] §. These peaks could instead relate to the minority rhenium carbide phase coexisting with graphene.…”

Section: Raman Modes Of Quasi Free-standing Graphenementioning

confidence: 99%

“…The § The phonon dispersion curve of rhenium was calculated in Ref. [79]. The energy of the highest energy rhenium phonon is 23 meV, hence a first-order scattering process involving this phonon would result in a 190 cm −1 Raman shift.…”

Section: Raman Modes Of Quasi Free-standing Graphenementioning

confidence: 99%

How to induce superconductivity in epitaxial graphene $via$ remote proximity effect through an intercalated gold layer

Mazaleyrat,

Vlaic,

Artaud

et al. 2020

Preprint

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Graphene holds promises for exploring exotic superconductivity with Dirac-like fermions. Making graphene a superconductor at large scales is however a long-lasting challenge. A possible solution relies on epitaxially-grown graphene, using a superconducting substrate. Such substrates are scarce, and usually destroy the Dirac character of the electronic band structure. Using electron diffraction (reflection high-energy, and low-energy), scanning tunneling microscopy and spectroscopy, atomic force microscopy, angle-resolved photoemission spectroscopy, Raman spectroscopy, and density functional theory calculations, we introduce a strategy to induce superconductivity in epitaxial graphene via a remote proximity effect, from the rhenium substrate through an intercalated gold layer. Weak graphene-Au interaction, contrasting with the strong undesired graphene-Re interaction, is demonstrated by a reduced graphene corrugation, an increased distance between graphene and the underlying metal, a linear electronic dispersion and a characteristic vibrational signature, both latter features revealing also a slight p doping of graphene. We also reveal that the main shortcoming of the intercalation approach to proximity superconductivity is the creation of a high density of point defects in graphene (10 14 cm −2 ). Finally, we demonstrate remote proximity superconductivity in graphene/Au/Re(0001), at low temperature.

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First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system

Cited by 13 publications

References 37 publications

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution

Thermodynamical and topological properties of metastable Fe3Sn

How to induce superconductivity in epitaxial graphene $via$ remote proximity effect through an intercalated gold layer

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First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system

Cited by 13 publications

References 37 publications

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd1–xZnxS Solid Solution

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd1–xZnxS Solid Solution

Thermodynamical and topological properties of metastable Fe3Sn

How to induce superconductivity in epitaxial graphene $via$ remote proximity effect through an intercalated gold layer

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Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd_1–xZn_xS Solid Solution