The germanides ScTGe (T = Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au) – Structure and 45Sc solid state NMR spectroscopy

Heying, Birgit; Haverkamp, Sandra; Rodewald, Ute Ch.; Eckert, Hellmut; Peter, Sebastian C.; Pöttgen, Rainer

doi:10.1016/j.solidstatesciences.2014.11.001

Cited by 18 publications

(8 citation statements)

References 22 publications

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“…38 We employed a generalizedgradient approximation (GGA) exchange-correlation functional 39 and Martins-Troullier pseudopotentials 40 to describe the interactions between valence electrons and ions. [30][31][32][33] The calculated coordinates of atoms within the unit cell of ScAuGe also essentially coincide with the experimental values. 41 The relaxation of atomic positions, the volume and the shape of the unit cells of all materials involved in the study was performed with energy cutoffs of up to 100 Rydbergs for the plane-wave basis and fine k-point meshes to ensure the convergence of energies and electronic densities of states (DOS).…”

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confidence: 78%

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Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

Tsetseris

2016

Nanoscale

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The topotactic reaction of a layered compound, for example CaGe2, with HCl solution is a common and facile method to produce two-dimensional (2D) materials. In this work we demonstrate with first-principles calculations that this technique can potentially lead to a whole new family of 2D materials starting from three-dimensional crystals with AlB2-like structures. As representative cases, we show here that the de-intercalation of Sc and Ca atoms from ScAuGe and Ca2AuGe3 crystals is strongly exothermic and produces the stable 2D monolayers AuGeH and AuGe3H3, respectively. Remarkably, both metals (AuGeH) and semiconductors (AuGe3H3) can be prepared by this method. Based on the broad availability of AlB2-like structures with varying stoichiometries, there are several possibilities to prepare novel functional 2D materials with suitable topotactic transitions.

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confidence: 78%

“…The results were obtained with the Density Functional Theory (DFT) code Quantum Espresso. [30][31][32][33] The crystal structure comprises AuGe honeycomb-like sheets and Sc atoms intercalated inbetween. In the calculation of reaction energies we also included van der Waals interactions through the so-called DFT-D2 method.…”

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confidence: 99%

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

Tsetseris

2016

Nanoscale

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“…[1][2][3][4][5] Some more systematic studies on diverse structural families are meanwhile known for 45 Sc (ref. 6,7 and references cited therein) and 89 Y (ref. 8,9 and references cited therein).…”

Section: Introductionmentioning

confidence: 99%

²⁹Si,⁴⁷Ti,⁴⁹Ti and¹⁹⁵Pt solid state MAS NMR spectroscopic investigations of ternary silicides TPtSi, germanides TPtGe (T = Ti, Zr, Hf) and stannide TiPtSn

2016

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Eight ternary tetrelides TPtX (T = Ti, Zr, Hf; X = Si, Ge, Sn) were synthesized from the elements by arc-melting and subsequent annealing. TiPtSi, ZrPtSi, ZrPtGe, HfPtSi and HfPtGe crystallize with the orthorhombic TiNiSi type structure, in the space group Pnma. The structures of HfPtSi (a = 654.44(9), b = 387.97(6), c = 750.0(1) pm, wR2 = 0.0592, 411 F(2) values, 20 variables) and HfPtGe (a = 660.36(7), b = 395.18(4), c = 763.05(8) pm, wR2 = 0.0495, 430 F(2) values, 20 variables) were refined from single crystal X-ray diffractometer data. TiPtSn adopts the cubic MgAgAs type. TiPtGe is dimorphic with a TiNiSi type high-temperature modification which transforms to cubic LT-TiPtGe (MgAgAs type). All phases were investigated by high resolution (29)Si, (47)Ti, (49)Ti and (195)Pt solid state MAS NMR spectroscopy. In the cubic compounds, the (47/49)Ti NMR signals are easily detected owing to the absence of quadrupolar broadening effects. The (195)Pt resonances of the orthorhombic compounds are characterized by strongly negative isotropic Knight shifts and large Knight shift anisotropies, whereas positive isotropic Knight shifts and no anisotropies are observed for the cubic compounds. These results indicate that the phase transition in TiPtGe is associated with dramatic changes in the electronic properties. Within each group of isotypic compounds the isotropic (29)Si, (47/49)Ti and (195)Pt Knight shifts show systematic dependences on the transition metal or tetrel atomic number, suggesting that the numerical values are influenced by the electronegativities of the metallic (or metalloid) neighbours.

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“…For T = rare-earth elements, only some La-containing compounds were discovered to date [15]. We noticed that Sc is close to Tr in the atomic radius, and forms many similar crystal structures [18,19]. Therefore, new superconductors could be anticipated in Sc-containing TT'X-type compounds.…”

Section: Introductionmentioning

confidence: 96%

Superconductivity at 3.1 K in the orthorhombic ternary silicide ScRuSi

Ruan

Wang

Jia

et al. 2016

Supercond. Sci. Technol.

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Abstract:We report the synthesis, crystal structure, superconductivity and physical property characterizations of the ternary equiatomic compound ScRuSi. Polycrystalline samples of ScRuSi were prepared by an arc-melting method. The as-prepared samples were identified as the orthorhombic Co 2 P-type o-ScRuSi by the powder X-ray diffraction analysis. Electrical resistivity measurement shows o-ScRuSi to be a metal which superconducts below a T c of 3.1 K, and the upper critical field μ 0 H c2 (0) is estimated to be 0.87 T. The magnetization and specific heat measurements confirm the bulk type-II superconductivity in o-ScRuSi, with the specific heat jump within the BCS weak coupling limit. o-ScRuSi is the first Co 2 P-type superconductor containing scandium.After annealing at 1273 K for a week, o-ScRuSi transforms into the hexagonal Fe 2 P-type h-ScRuSi, and the latter is a Pauli-paramagnetic metal with no superconductivity observed above 1.8 K.2

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The germanides ScTGe (T = Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au) – Structure and 45Sc solid state NMR spectroscopy

Cited by 18 publications

References 22 publications

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

²⁹Si,⁴⁷Ti,⁴⁹Ti and¹⁹⁵Pt solid state MAS NMR spectroscopic investigations of ternary silicides TPtSi, germanides TPtGe (T = Ti, Zr, Hf) and stannide TiPtSn

Superconductivity at 3.1 K in the orthorhombic ternary silicide ScRuSi

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The germanides ScTGe (T = Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au) – Structure and 45Sc solid state NMR spectroscopy

Cited by 18 publications

References 22 publications

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures

29Si,47Ti,49Ti and195Pt solid state MAS NMR spectroscopic investigations of ternary silicides TPtSi, germanides TPtGe (T = Ti, Zr, Hf) and stannide TiPtSn

Superconductivity at 3.1 K in the orthorhombic ternary silicide ScRuSi

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Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB₂-like structures

²⁹Si,⁴⁷Ti,⁴⁹Ti and¹⁹⁵Pt solid state MAS NMR spectroscopic investigations of ternary silicides TPtSi, germanides TPtGe (T = Ti, Zr, Hf) and stannide TiPtSn