Benchmark of density functional theory for superconductors in elemental materials

Mitsuaki Kawamura; Yuma Hizume; Taisuke Ozaki

doi:10.1103/PhysRevB.101.134511

← Back to search

Benchmark of density functional theory for superconductors in elemental materials

Mitsuaki Kawamura, Yuma Hizume, Taisuke Ozaki

DOI 10.1103/PhysRevB.101.134511 · Physical Review B

T1

Active bibliographic source — not scientific approval

Bibliographic access preserves source history; it does not approve extracted materials or validate reported claims. Review warnings on each occurrence separately.

Abstract

Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin fluctuation (SF) and examine their effect on the superconducting transition temperature. We found the following results from the benchmark calculations: (1) The calculations, including SOI and SF, reproduce the experimental superconducting transition temperature (Tc) quantitatively. (2) The effect by SOI is small excepting a few elements, such as Pb, Tl, and Re. (3) SF reduces Tc's, especially for the transition metals, whereas this reduction is too weak to reproduce the Tc's of Zn and Cd. (4) We reproduced the absence of superconductivity for alkaline- (earth) and noble metals. These calculations confirm that our method can be applied to a wide range of materials and implies a direction for the further improvement of the methodology.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Al Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Nb Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Mo Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Ta Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Pb Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Li Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
FeSe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Tl Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Re Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Zn Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Cd Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown