<i>Ab initio</i>investigation of BCS-type superconductivity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">LuNi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">C</mml:mi></mml:math>-type superconductors

Tütüncü, H. M.; Uzunok, H.Y.; Karaca, Ertuğrul; Srivastava, G. P.; Ozer, S. Cagri; Uğur, Ş.

doi:10.1103/physrevb.92.054510

Cited by 36 publications

(30 citation statements)

References 80 publications

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“…Finally, these dynamical matrices are Fourier transformed to get the full phonon spectrum and density of states. The technique for the calculation of the electron-phonon coupling has been well described in our previous work [32] and will not be repeated here. We only mention that the Fermi-surface sampling for the evaluation of the electron-phonon matrix elements was carried out by using the 24×24×24 k-mesh with a Gaussian width 0.02 Ry.…”

Section: Methodsmentioning

confidence: 99%

The effect of spin orbit interaction for superconductivity in the noncentrosymmetric superconductor CaIrSi3

Uzunok

İpsara

Tütüncü

et al. 2016

Journal of Alloys and Compounds

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We have carried out an ab initio study of the electronic, vibrational and electronphonon interaction properties of the body-centred tetragonal CaIrSi 3 by employing the density functional theory, a linear-response formalism, and the plane-wave pseudopotential method. The electronic structure and phonon dispersion relations of this material have been analyzed with and without the inclusion of spin-orbit interaction (SOI). Our electron-phonon interaction results reveal that Si-related phonon modes are more involved in the process of scattering of electrons than the remaining phonon modes due to considerable existence of the Si 3p states near the Fermi level. By integrating the Eliashberg spectral function, the average electron-phonon coupling parameter is found to be 0.58 which compares very well with its experimental value of 0.56. Using the calculated value of λ, the superconducting critical temperature (T c ) for CaIrSi 3 is found to be 3.20 K which is in good accordance with its experimental value of 3.55 K. Furthermore, we have shown that the effect of SOI on the values of λ and T c is very small.

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Section: Methodsmentioning

confidence: 99%

The effect of spin orbit interaction for superconductivity in the noncentrosymmetric superconductor CaIrSi3

Uzunok

İpsara

Tütüncü

et al. 2016

Journal of Alloys and Compounds

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“…When optimizing the structural parameters of RNi 2 B 2 C (R=Y, Lu), the full relaxations with respect to the volume, shape and all internal atomic positions for the unit cell are carried out until the change in the total energy is smaller than 10 −5 eV between two ionic steps relaxation. The calculated equilibrium lattice constants (a and c) and the internal parameter (z) at 0 GPa are presented and compared with available experimental [29][30][31][32][33][34][35][36][37][38] and theoretical results [11,13,14,39] in Table 1. The maximum deviations of the calculated equilibrium lattice constants a and c for RNi 2 B 2 C (R=Y, Lu) correspond to 1.22% and 1.37% as compared with the respective experimental values, while the internal parameters z are almost equal to their experimental values.…”

Section: Resultsmentioning

confidence: 99%

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

Liu

Wang

et al. 2017

Crystals

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Abstract:The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi 2 B 2 C and LuNi 2 B 2 C with tetragonal structure are not mechanically stable above 93 GPa and 50 GPa, respectively. Pugh's modulus ratio, Poisson's ratio, Vickers hardness, elastic anisotropy and Debye temperature of YNi 2 B 2 C in the pressure range of 0-100 GPa and LuNi 2 B 2 C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi 2 B 2 C (R=Y, Lu) increase with increasing pressure, and LuNi 2 B 2 C is more ductile and lower Debye temperature than YNi 2 B 2 C under different pressures.

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“…We have combined the linear-response approach [52,53] and the Migdal-Eliashberg theory [59,60] in order to study electron-phonon interaction in the both phases of ZrRuP. The details of electron-phonon interaction calculations have been clearly explained in our previous studies [66] and thus will not be repeated here. However, we have to mention that the Fermi surface sampling for the evaluating of the electron-phonon interaction matrix elements have been conducted by making use of a denser (24 × 24×24)-k mesh.…”

Section: Methodsmentioning

confidence: 99%

“…The sixth one C 66 is given as C 66 = 1 2 (C 11 − C 12 ). For an orthorhombic system, there are nine independent elastic constants, namely, C 11 , C 12 , C 13 , C 22 , C 23 , C 33 , C 44 , C 55 , and C 66 . In this work, the well-known stress-strain method [54,55] is used in evaluating the single-crystal elastic constants of both phases.…”

Section: B Elastic and Mechanical Propertiesmentioning

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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Ab initioinvestigation of BCS-type superconductivity inLuNi2B2C-type superconductors

Cited by 36 publications

References 80 publications

The effect of spin orbit interaction for superconductivity in the noncentrosymmetric superconductor CaIrSi3

The effect of spin orbit interaction for superconductivity in the noncentrosymmetric superconductor CaIrSi3

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

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

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