In-plane ordering of O vacancies in a high-Tc cuprate superconductor with compressed Cu-O octahedrons: a first-principles cluster expansion study

Abstract

A recently discovered high-Tc cuprate superconductor Ba2CuO${}_{4-\delta }$ exhibits exceptional Jahn-Teller distortion, wherein the CuO6 octahedrons are compressed along the c axis. As a consequence, the O vacancies prefer to reside in the CuO2 plane, but the exact structure is not known. By combining first-principles total energy calculation with the automated structure inversion method, the effective cluster interactions of O vacancies are mapped out. Around $\delta$=0.8, where the 73K superconductivity was observed experimentally, we predict that the ordered O vacancies slice the CuO2 plane into not only 1D chains and but also two-leg ladders. A Monte Carlo simulation is performed based on the effective cluster interaction model, showing that such an ordering pattern is stable up to ~900 K. Our results put forth a concrete structural basis to discuss the underlying superconducting mechanism.

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• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Two-band Conduction and Nesting Instabilities in Superconducting Ba${}_2$CuO${}_{3+\delta }$: a First Principles Study
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