The high-temperature modification of ScRuSi – Structure, 29 Si and 45 Sc solid state NMR spectroscopy

Hoffmann, Rolf‐Dieter; Rodewald, Ute Ch.; Haverkamp, Sandra; Benndorf, Christopher; Eckert, Hellmut; Heying, Birgit; Pöttgen, Rainer

doi:10.1016/j.solidstatesciences.2017.07.017

Cited by 10 publications

(3 citation statements)

References 39 publications

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“…Annealing the arc-melted sample (orthorhombic phase) at 600 °C for 17 days did not convert it into a hexagonal phase (Figure S6). Further investigations are needed to narrow down the specific annealing temperature to assist a transformation such as that observed in CePdZn and ScRuSi. , …”

Section: Results and Discussionmentioning

confidence: 99%

“…Further investigations are needed to narrow down the specific annealing temperature to assist a transformation such as that observed in CePdZn 29 and ScRuSi. 30,31 Electrical Transport Properties. The temperaturedependent resistivity of single crystals of LuRuGe typically shows metallic behavior without any observable anomalies, indicating no phase transitions from 2 to 300 K (Figure 3a).…”

Section: ■ Experimental Methodsmentioning

confidence: 99%

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A Noncentrosymmetric Polymorph of LuRuGe

et al. 2021

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We report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl-type structure with the space group P6̅2m as determined by single-crystal X-ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi-type structure, space group Pnma) at high temperatures. We performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γe = 3.6 mJ K–2 mol–1 are extracted from the low-temperature specific heat data in LuRuGe. We also carried out first-principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.

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Section: Results and Discussionmentioning

confidence: 99%

Section: ■ Experimental Methodsmentioning

confidence: 99%

A Noncentrosymmetric Polymorph of LuRuGe

et al. 2021

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“…Equiatomic intermetallic T T X compounds (T : electronpoor transition metal, T : electron-rich transition metal, X : P, As, and Si) have been widely investigated in the least 50 years with respect to their interesting structural [1][2][3][4][5][6][7][8][9][10][11][12][13] and magnetic [14][15][16][17][18][19][20][21][22][23][24][25][26] properties. Related to the size and the electron count of the transition metal, these compounds either exist in the orthorhombic TiNiSi-type structure [1] or the hexagonal ZrNiAl-type structure [3].…”

Section: Introductionmentioning

confidence: 99%

Investigating the normal state and superconducting state properties of orthorhombic and hexagonal ZrRuP: A first-principles study

et al. 2019

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We have executed ab initio pseudopotential calculations on the structural, electronic, elastic, mechanical, vibrational, and electron-phonon interaction properties of hexagonal ZrRuP (h-ZrRuP) and orthorhombic ZrRuP (o-ZrRuP). The electronic states of both phases near the Fermi energy are found to be dominated by the d electrons of transition metal atoms, suggesting that they play a more active role in the generation of superconducting state for both phases of ZrRuP. A critical assessment of their elastic and mechanical properties reveals that the lattice of h-ZrRuP is softer than that of o-ZrRuP. A comparison of phonon dispersion curves for both phases indicates that the lower transverse acoustic branch of h-ZrRuP is much softer than that of o-ZrRuP. The soft character of this phonon branch gives rise to strong electron-phonon interaction in h-ZrRuP. Therefore the electron-phonon coupling parameter for h-ZrRuP equals to 1.25 which is considerably larger than the corresponding value of 0.57 for o-ZrRuP. As a consequence, phonon and electron-phonon interaction properties are crucial in making superconducting transition temperature much higher for h-ZrRuP than o-ZrRuP. At the end, the value of this temperature is found to be 12.49 K for h-ZrRuP and 3.89 K for o-ZrRuP which coincide with their experimental values of 12.93 and 3.82 K.

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