Unveiling the superconducting scenario in multiphase superconductor CeRh$_2$As$_2$ from space-group symmetry analysis and DFT calculations

Abstract

Despite of the low transition temperature, the recently identified superconductor CeRh$_2$As$_2$ has garnered significant interest due to its unique symmetry and magnetic characteristics, particularly the existence of two superconducting (SC) phases under a magnetic field, one of which exceeds the Pauli-Clogston limit. The field-induced transition from a low-field even-parity state to a high-field odd-parity state is usually described as a singlet-triplet transition. However, it is uncommon for a single compound to exhibit both triplet and singlet SC scenarios. The aim of this paper is to investigate the possibilities of symmetry changes in the SC state without a change of spin multiplicity. To this end, we construct the SC order parameter based on Anderson pair functions, considering the phase winding within the symmetry of the point group $D_{4h}$ and the magnetic group $4/mm^{\prime }m^{\prime}$. It was found that two triplets with opposite-spin and equal-spin pairing states of symmetry $E_{1u}^{\prime +}$, are nodeless but exhibit distinct internal structures and may be associated with low-and high-field phases. Additionally, nontrivial Cooper pairing resulting from the non-symmorphic structure of the space group was examined, particularly in the case where the Fermi surface intersects with the boundaries of a Brillouin zone (BZ). It was determined that at the X point, triplet pairs are even, while singlet pairs can be either even or odd. Furthermore, at the X point, pair density waves that alter phase by $π$ at the atomic centers linked by lattice translations are also feasible. To explore the possibility of such scenarios, precise DFT calculations of the band structure were performed, revealing the contribution of Ce $4f$ electrons to the states at the Fermi level. Thus, the even-odd transition can take place in a triplet scenario at symmetry points of a BZ.

Figures (4)

• Figure 1: Basis set of singlet and triplet pairs in $D_{4h}$ group in a plane normal to $k_z$ direction. The $\psi_{k_i}$ denotes singlet or triplet pair function defined by Eq. (\ref{['a1']}). Subscript $i$ corresponds to the action of the element of group $C_{4v}$ on the initial vector $k_1$: $k_2=C_{4z}k_1$, $k_3=C_{2z}k_1$, $k_4=C_{4z}^3$, $k_5=\sigma_y k_1$, $k_6=\sigma_a k_1$, $k_7=\sigma_x k_1,k_8=\sigma_b k_1$.
• Figure 2: Nodal structure of the SOP in a plane normal to $k_{z}$ direction. (a) $E_{g(u)}$ with $m=0$ and $m=1$, (b) $E_{g(u)}^{A_{2g}}$ with $m=0$ and $m=1$, (c) $E_{1g(u)}^{\prime +}$ with $m=1$, $E_{2g(u)}^{\prime +}$ with $m=-1$ and $B_{g(u)}^{+}$ with $m=2$, (d) the same as (c), but with $^{-}$ superscript. Note that the nodal structures with $g$ and $u$ subscripts differ in the basal plane (see Table \ref{['tab:table1']} and the text).
• Figure 3: (a) Tetragonal CaBe$_2$Ge$_2$-type atomic structure of CeRh$_2$As$_2$ (top) and corresponding bulk Brillouin zone (bottom) with indication of the high-symmetry points and high-symmetry directions. The bulk electronic band structure of CeRh$_2$As$_2$ calculated with the GGA-PBEsol and the HSE06 hybrid functional with weights of the As-$s,p$ (b), Rh(Ce)-$d$ (c), and Ce-$f$ (d) orbitals.
• Figure 4: Bulk electronic band structure calculated within GGA+$U$: (a) Ce-$f$ and Rh-$e_g$ ; (b) Rh-$t_{2g}$ orbitals. (c) Magnified view of the GGA+$U$ band structure in the vicinity of X and M points in comparison with HSE06 result. (d) Calculated Fermi surface. (e) Comparison of low-energy spectra calculated with experimental and relaxed atomic structure parameters.