Superconductivity of MgB2 under ultrahigh pressure: A first-principles study

Yanchao Wang; Jian Lv; Yanming Ma; Tian Cui; Guangtian Zou

doi:10.1103/PhysRevB.80.092505

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Superconductivity of MgB2 under ultrahigh pressure: A first-principles study

Yanchao Wang, Jian Lv, Yanming Ma, Tian Cui, Guangtian Zou

DOI 10.1103/PhysRevB.80.092505 · Physical Review B

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Abstract

We report a first-principles investigation of the band structures, lattice dynamics and electron-phonon coupling of MgB2 under ultrahigh pressure within the framework of density-functional theory. Reliable lattice parameters at ultrahigh-pressure regime are derived from full ab inito structural optimization. Our electron-phonon coupling results show that the superconducting Tc decreases monotonically to zero with increasing pressure up to 200 GPa. The reduced density of states of B px,y at Fermi level and the enhanced frequency of E2g phonon mode are suggested to be the main causes for the monotonically decreased Tc.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure unresolved	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure unresolved	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0	200 GPa	unknown