cuprates: a first-principles study with the SCAN functional.

We study the electronic structure of HgBa₂Ca_n-1Cu_nO_2n+2+x cuprates by first-principles calculation with the strongly constrained and appropriately normed (SCAN) density functional [1]. We analyze the structural, electronic, and magnetic order evolution of these compounds upon variation of physical parameters such as number of copper-oxide layers or oxygen doping level, in comparison to past experiments/studies involving other theoretical methods. The enhanced density of states at Fermi level is demonstrated in our structures under suitable parameters that concur with the experimentally derived optimum conditions for superconductivity. We believe the improvements presented in this brief work [2] suggest a good prospect for furthering first-principles density-functional studies of cuprates in the future.

[1]. Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew. Phys. Rev. Lett. 115, 036402 (2015). https://doi.org/10.1103/PhysRevLett.115.036402

[2]. Alpin N. Tatan, Jun Haruyama, and Osamu Sugino. AIP Advances 12, 105308 (2022). https://doi.org/10.1063/5.0098554