Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates

TL;DR

This study reveals that the LTO to LTT phase transition in La2MgO4, a structural surrogate for high-Tc cuprates, occurs without electronic correlations, suggesting a need to revisit the origins of similar transitions in cuprate superconductors.

Contribution

It demonstrates that the LTO-LTT phase transition can be explained by density-functional theory without involving electronic correlations or competing states.

Findings

L2MgO4 exhibits the LTO-LTT transition similar to cuprates.

Transition occurs at octahedral tilt angles of 4-5 degrees.

Transition can be understood through DFT energy landscape analysis.

Abstract

We undertake a detailed high-resolution diffraction study of a novel plain band insulator, La$_2$MgO$_4$, which may be viewed as a structural surrogate system of the undoped end-member of the high-T$_c$ superconductors, La$_{2-x-y}$A$^{2+}_x$RE$^{3+}_y$CuO$_{4}$ (A = Ba, Sr, RE= Rare Earth). We find that La$_2$MgO$_4$ exhibits the infamous low-temperature orthorhombic (LTO) to low-temperature tetragonal (LTT) phase transition that has been linked to the suppression of superconductivity in a variety of underdoped cuprates, including the well known La$_{2-x}$Ba$_{x}$CuO$_4$ ($x=0.125$). Furthermore, we find that the LTO-to-LTT phase transition in La$_2$MgO$_4$ occurs for an octahedral tilt angle in the 4 $^{\circ}$ to 5 $^{\circ}$ range, similar to that which has previously been identified as a critical tipping point for superconductivity in these systems. We show that this phase transition, occurring in a system lacking spin correlations and competing electronic states such as charge-density waves and superconductivity, can be understood by simply navigating the density-functional theory ground-state energy landscape as a function of the order parameter amplitude. This result calls for a careful re-investigation of the origins of the phase transitions in high-T$_c$ superconductors based on the hole-doped, $n = 1$ Ruddelsden-Popper lanthanum cuprates.