First-Principles Study of Superconducting ScRhP and ScIrP Pnictides

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Author(s)
Nasir, MT
Hadi, MA
Rayhan, MA
Ali, MA
Hossain, MM
Roknuzzaman, M
Naqib, SH
Islam, AKMA
Uddin, MM
Ostrikov, K
Griffith University Author(s)
Year published
2017
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For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed via the calculated elastic constants. Both compounds are ductile in nature and damage tolerant. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally ...
View more >For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed via the calculated elastic constants. Both compounds are ductile in nature and damage tolerant. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally more conductive than ScIrP and the phonon frequency in ScRhP is higher than that in ScIrP. Both pnictides are soft and easily machinable due to their low Vickers hardness. Moreover, the hardness of ScRhP is lower due to the presence of antibonding Rh–Rh in ScRhP. The metallic conductivity of ScRhP reduces significantly when Rh is replaced with Ir. The main contribution to the total density of states (TDOS) at Fermi‐level (EF) comes from d‐electrons of Sc and Rh/Ir in both pnictides. These two ternary compounds are characterized mainly by metallic and covalent bonding with little ionic contribution. The calculated superconducting transition temperatures fairly coincide with the reported measured values.
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View more >For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of the two recently synthesized superconducting ScRhP and ScIrP pnictides. The optimized cell parameters show fair agreement with the experimental results. The mechanical stability of both ternary phosphides is confirmed via the calculated elastic constants. Both compounds are ductile in nature and damage tolerant. ScIrP is expected to be elastically more anisotropic than ScRhP. The estimated value of Debye temperature predicts that ScRhP is thermally more conductive than ScIrP and the phonon frequency in ScRhP is higher than that in ScIrP. Both pnictides are soft and easily machinable due to their low Vickers hardness. Moreover, the hardness of ScRhP is lower due to the presence of antibonding Rh–Rh in ScRhP. The metallic conductivity of ScRhP reduces significantly when Rh is replaced with Ir. The main contribution to the total density of states (TDOS) at Fermi‐level (EF) comes from d‐electrons of Sc and Rh/Ir in both pnictides. These two ternary compounds are characterized mainly by metallic and covalent bonding with little ionic contribution. The calculated superconducting transition temperatures fairly coincide with the reported measured values.
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Journal Title
physica status solidi (b)
Volume
254
Issue
11
Copyright Statement
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the peer reviewed version of the following article: First‐Principles Study of Superconducting ScRhP and ScIrP pnictides, physica status solidi (b), 2017, 254 (11), pp. 1700336, which has been published in final form at https://doi.org/10.1002/pssb.201700336. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving (http://olabout.wiley.com/WileyCDA/Section/id-828039.html)
Subject
Condensed matter physics
Quantum physics
Nanotechnology
Science & Technology
Physical Sciences
Physics, Condensed Matter
elastic tensors