dc.contributor.author | Baǧcl, S | |
dc.contributor.author | Cin, M | |
dc.contributor.author | Uzunok, HY | |
dc.contributor.author | Karaca, E | |
dc.contributor.author | Tütüncü, HM | |
dc.contributor.author | Srivastava, GP | |
dc.date.accessioned | 2019-12-03T10:43:24Z | |
dc.date.issued | 2019-11-07 | |
dc.description.abstract | 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. | en_GB |
dc.identifier.citation | Vol. 100 (18), article 184507 | en_GB |
dc.identifier.doi | 10.1103/PhysRevB.100.184507 | |
dc.identifier.uri | http://hdl.handle.net/10871/39922 | |
dc.language.iso | en | en_GB |
dc.publisher | American Physical Society | en_GB |
dc.rights | © 2019 American Physical Society | en_GB |
dc.title | Investigating the normal state and superconducting state properties of orthorhombic and hexagonal ZrRuP: A first-principles study | en_GB |
dc.type | Article | en_GB |
dc.date.available | 2019-12-03T10:43:24Z | |
dc.identifier.issn | 2469-9950 | |
dc.description | This is the final version. Available from the American Physical Society via the DOI in this record | en_GB |
dc.identifier.journal | Physical Review B | en_GB |
dc.rights.uri | http://www.rioxx.net/licenses/all-rights-reserved | en_GB |
rioxxterms.version | VoR | en_GB |
rioxxterms.licenseref.startdate | 2019-11-07 | |
rioxxterms.type | Journal Article/Review | en_GB |
refterms.dateFCD | 2019-12-03T10:41:54Z | |
refterms.versionFCD | VoR | |
refterms.dateFOA | 2019-12-03T10:43:29Z | |
refterms.panel | B | en_GB |