Theoretical Investigation of High-Tc Superconductivity in Sr-Doped La$_3$Ni$_2$O$_7$ at Ambient Pressure

Abstract

The recent discovery of pressure-induced superconductivity in La$_3$Ni$_2$O$_7$ has established a novel platform for studying unconventional superconductors. However, achieving superconductivity in this system currently requires relatively high pressures. In this study, we propose a chemical pressure strategy via Sr substitution to stabilize high-Tc superconductivity in La$_3$Ni$_2$O$_7$ under ambient conditions.Using density functional theory (DFT) calculations, we systematically investigate the structural and electronic properties of Sr-doped La$_{3-x}$Sr$_x$Ni$_2$O$_7$ (x = 0.25, 0.5, 1) at ambient pressure and identify two dynamically stable phases:La$_{2.5}$Sr$_{0.5}$Ni$_2$O$_7$ and La$_2$SrNi$_2$O$_7$.Our calculations reveal that both phases exhibit metallization of the $\sigma$-bonding bands dominated by Ni-d$_{z^{2}}$ orbitals-a key feature associated with high-Tc superconductivity, as reported in the high-pressure phase of La$_3$Ni$_2$O$_7$. Further analysis using tight-binding models shows that the key hopping parameters in La$_{2.5}$Sr$_{0.5}$Ni$_2$O$_7$ and La$_2$SrNi$_2$O$_7$ closely resemble those of La$_3$Ni$_2$O$_7$ under high pressure, indicating that strong super-exchange interactions between interlayer Ni-d$_{z^{2}}$ orbitals are preserved. These findings suggest that Sr-doped La$_3$Ni$_2$O$_7$ is a promising candidate for realizing high-Tcsuperconductivity at ambient pressure.