Large shift current, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>π</mml:mi></mml:math> Zak phase, and the unconventional nature of Se and Te

Abstract

Recently, unconventional materials (or obstructed atomic insulators) have attracted much attention owing to the unconventional feature of mismatch between Wannier centers and atomic positions. In this paper, we demonstrate that the trigonal selenium and tellurium host an unconventional nature in both electronic and phonon spectra. In electronic band structures, the band representation (BR) decomposition for occupied bands has to contain the essential BR of $A@3b$, and the real-space invariant is ${\ensuremath{\delta}}_{1}@3b=\ensuremath{-}1$. The $\ensuremath{\pi}$ Zak phase suggests that the one-dimensional Se/Te chain is a chiral Su-Schrieffer-Heeger chain. The effective magnetism can be induced by $p$ states at ends. More importantly, a large shift current is obtained in the Se quantum well. In addition, in phonon spectra, three sets of phonon bands are well separated and assigned to $B@3b, B@3a$, and $A@3b$ BRs, respectively. Thus, the obstructed phonon states are predicted on the (0001) surface. As the prototypes of unconventional materials in both electronic and phonon spectra, our findings could create much interest in the study of obstructed surface electronic and phonon states in these novel materials.