Contributor info: Dr Jan Tomczak

Niklas Witt, Liang Si, Jan M. Tomczak, Karsten Held, Tim O. Wehling

SciPost Phys. 15, 197 (2023) · published 21 November 2023 | Toggle abstract · pdf

Finding a material that turns superconducting under ambient conditions has been the goal of over a century of research, and recently Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O aka LK-99 has been put forward as a possible contestant. In this work, we study the possibility of electronically driven superconductivity in LK-99 also allowing for electron or hole doping. We use an ab initio derived two-band model of the Cu $e_g$ orbitals for which we determine interaction values from the constrained random phase approximation (cRPA). For this two-band model we perform calculations in the fluctuation exchange (FLEX) approach to assess the strength of orbital and spin fluctuations. We scan over a broad range of parameters and enforce no magnetic or orbital symmetry breaking. Even under optimized conditions for superconductivity, spin and orbital fluctuations turn out to be too weak for superconductivity anywhere near to room-temperature. We contrast this finding to non-self-consistent RPA, where it is possible to induce spin singlet d-wave superconductivity at $T_c$ ≥300K if the system is put close enough to a magnetic instability.

Matthias Pickem, Emanuele Maggio, Jan M. Tomczak

SciPost Phys. Codebases 16 (2023) · published 17 July 2023 | Toggle abstract · pdf

We describe the "Linear Response Transport Centre" (LinReTraCe), a package for the simulation of transport properties of solids. LinReTraCe captures quantum (in)coherence effects beyond semi-classical Boltzmann techniques, while incurring similar numerical costs. The enabling algorithmic innovation is a semi-analytical evaluation of Kubo formulae for resistivities and the coefficients of Hall, Seebeck and Nernst. We detail the program's architecture, its interface and usage with electronic-structure packages such as WIEN2k, VASP, and Wannier90, as well as versatile tight-binding settings.

Matthias Pickem, Emanuele Maggio, Jan M. Tomczak

SciPost Phys. Codebases 16-r1.1 (2023) · published 17 July 2023 | Toggle abstract · src

We describe the "Linear Response Transport Centre" (LinReTraCe), a package for the simulation of transport properties of solids. LinReTraCe captures quantum (in)coherence effects beyond semi-classical Boltzmann techniques, while incurring similar numerical costs. The enabling algorithmic innovation is a semi-analytical evaluation of Kubo formulae for resistivities and the coefficients of Hall, Seebeck and Nernst. We detail the program's architecture, its interface and usage with electronic-structure packages such as WIEN2k, VASP, and Wannier90, as well as versatile tight-binding settings.