Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO2H (A=K,Rb,Cs): First-principles study

Minjae Ghim; Nobuya Sato; Ryosuke Akashi; Seung-Hoon Jhi; Shinji Tsuneyuki

doi:10.1103/PhysRevMaterials.5.054802

← Back to search

Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO2H (A=K,Rb,Cs): First-principles study

Minjae Ghim, Nobuya Sato, Ryosuke Akashi, Seung-Hoon Jhi, Shinji Tsuneyuki

DOI 10.1103/PhysRevMaterials.5.054802 · Physical Review Materials

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

Polar metal is a material that hosts both polar distortion and metallicity. Such a material is expected to show exotic magneto-electric phenomena if it superconducts. Here, we theoretically explore ferroelectric and superconducting properties in a series of perovskite-type oxyhydrides ATiO2H (A=K, Rb, Cs) under hole-doping conditions using first-principles calculations based on density functional theory. Our simulation shows that these compounds host spontaneous polarization and superconductivity at optimal doping concentration. The unusual coexistence of superconductivity and large polarization (∼100μC/cm2) originates from the weak coupling of the polar distortion and superconducting states, the reason for which is the separation of the displaced atoms and spatially confined metallic carriers. Additionally, superconductivity is enhanced by the unique electronic properties near the valence band maximum: quartic band dispersion with a sizable contribution of hydrogen 1s states. This paper thus features the oxyhydrides as possible model polar superconducting systems, which may be utilizable for future magneto-electric devices.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
KTiO2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
RbTiO2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
CsTiO2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LiOsO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
WTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
MoTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
BaTiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
SrTiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
BaScO2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Ba2YHO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
C2H2 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