Quaternary borocarbides: A testbed for DFT for superconductors

Viktor Christiansson; Philipp Werner

doi:10.1103/PhysRevB.109.L180505

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Quaternary borocarbides: A testbed for DFT for superconductors

Viktor Christiansson, Philipp Werner

DOI 10.1103/PhysRevB.109.L180505 · Physical Review B

T1

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Abstract

Using ab initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides RM2B2C. Treating the retarded (frequency-dependent) interaction W(ω) within the random-phase approximation, we find good agreement with experiments for the calculated superconducting critical temperature Tc in the nonmagnetic Ni- and Pd-based compounds. Replacing the density functional theory (DFT) bands with a one-shot GW-derived quasiparticle band structure in the SCDFT calculations further improves the agreement with experiment for several of the tested systems. We argue that the problem of accurately placing the f bands within DFT, and possibly the lack of an explicit magnetic pair-breaking mechanism, explains the difficulties of SCDFT in reproducing Tc in members of the magnetic RNi2B2C series (R rare-earth elements with partially filled 4f states). While the calculated Tc is overestimated, SCDFT qualitatively captures the experimentally observed trend along the rare-earth series, which indicates that the electron-phonon couplings and dynamically screened interactions have a significant effect on Tc.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.4	Pressure not reported	unknown
TmNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ThNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ErNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
HoNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LuNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
DyNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ScNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
TbNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YbNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
GdNi2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LuPd2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YPt2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YPd2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	23	Pressure not reported	unknown
ThPt2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ThPd2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
PrPt2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaPd2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaPt2B2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown