First principles study of topological phase in chains of 3d3d transition metals

Recent experiments have shown the signatures of Majorana bound states at the ends of magnetic chains deposited on a superconducting substrate. Here, we employ first principles calculations to directly investigate the topological properties of $3d$ transition metal nanochains (i.e., Mn, Cr, Fe and Co). In contrast to the previous studies [Nadj-Perge et al. Science 346, 602 (2014) and Ruby et al. Nano Lett. 17, 4473 (2017)], we found the exact tight binding models in the Wannier orbital basis for the isolated chains as well as for the surface--deposited wires. Based on these models, we calculate topological invariant of $\mathbb{Z}_2$ phase for all systems. Our results for the isolated chains demonstrate the existence of the topological phase only in the Mn and Co systems. We considered also a non-collinear magnetic order as a source of the non--trivial topological phase and found that this type of magnetic order is not a stable ground state in the Fe and Co isolated chains. Further studies showed that a coupling between the chain and substrate leads to strong modification of the band structure. Moreover, the analysis of the topological invariant indicates a possibility of emergence of the topological phase in all studied nanochains deposited on the Pb surface. Therefore, our results demonstrate an important role of the coupling between deposited atoms and a substrate for topological properties of nanosystems.Comment: 11 pages, 7 figure

Phononic drumhead surface state in the distorted kagome compound RhPb

RhPb was initially recognized as one of CoSn-like compounds with P6/mmm symmetry, containing an ideal kagome lattice of d-block atoms. However, theoretical calculations predict the realization of the phonon soft mode, which leads to the kagome lattice distortion and stabilization of the structure with P$\bar{6}$2m symmetry [A. Ptok et al., Phys. Rev. B 104, 054305 (2021)]. Here, we present the single crystal x-ray diffraction results supporting this prediction. Furthermore, we discuss the main dynamical properties of RhPb with P$\bar{6}$2m symmetry, i.e. phonon dispersions and surface Green's functions using the modern theoretical methods based on density functional theory. The bulk phononic dispersion curves contain several flattened bands, Dirac nodal lines, and triple degenerate Dirac points. As a consequence, the phononic drumhead surface state is realized for the (100) surface, terminated by the zigzaglike edge of Pb honeycomb sublattice

Phononic drumhead surface state in distorted kagome compound RhPb

RhPb was initially recognized as one of a CoSn-like compounds with $P6/mmm$ symmetry, containing an ideal kagome lattice of $d$-block atoms. However, theoretical calculations predict the realization of the phonon soft mode which leads to the kagome lattice distortion and stabilization of the structure with $P\bar{6}2m$ symmetry [A. Ptok et al., Phys. Rev. B 104, 054305 (2021)]. Here, we present the single crystal x-ray diffraction results supporting this prediction. Furthermore, we discuss the main dynamical properties of RhPb with $P\bar{6}2m$ symmetry. The bulk phononic dispersion curves contain several flattened bands, Dirac nodal lines, and triple degenerate Dirac points. As a consequence, the phononic drumhead surface state is realized for the (100) surface, terminated by the zigzag-like edge of Pb honeycomb sublattice.Comment: 10 pages, 7 figure

Dynamical study of the origin of the charge density wave in AV3Sb5AV_{3}Sb_{5}(A=K, Rb, Cs) compounds

Systems containing the ideal kagome lattice can exhibit several distinct and novel exotic states of matter. One example of such systems is a recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs) family of compounds. Here, the coexistence of the charge density wave (CDW) and superconductivity is observed. In this paper, we study the dynamic properties of the $A$V$_{3}$Sb$_{5}$ systems in context of origin of the CDW phase. We show and discuss the structural phase transition from $P6/mmm$ to $C2/m$ symmetry that are induced by the presence of phonon soft modes. We conclude that the CDW observed in this family of compounds is a consequence of the atom displacement, from the high symmetry position of the kagome net, in low-temperature phase. Additionally, using the numerical {\it ab initio} methods, we discuss the charge distribution on the $A$V$_{3}$Sb$_{5}$ surface. We show that the observed experimental %$4\times 1$ stripe-like modulation of the surface, can be related to surface reconstruction and manifestation of the three dimensional $2 \times 2 \times 2$ bulk CDW. Finally, the consequence of realization of the $C2/m$ structure on the electronic properties are discussed. We show that the electronic band structure reconstruction and the accompanying modification of density of states correspond well to the experimental data.Comment: 13 pages, 7 figures; Supplemental Material: 4 pages, 1 fure, 2 table