Abstract:
We predict an allotrope of yttrium with an incommensurate host–guest structure by using 𝑎𝑏 𝑖𝑛𝑖𝑡𝑖𝑜 random
structure searching technique, based on first-principles calculation. Along with this, we propose a set of
analogous commensurate supercells, which is an incommensurate ratio (c𝐻/c𝐺), by approximating the different
the number of guest atoms in channels in along 𝑐 axis of the host structure. Herein, our results show that
c𝐻/c𝐺 = 5/4 is energetically stable. Subsequently, the incommensurate host–guest structure is found to be
thermodynamically and dynamically stable within harmonic level. The hybridization of 𝑠𝑝𝑑 explains the
stability of the host–guest structure under high pressure conditions. The distributions of electrons between the
host and guest atoms indicate the strong and weak electron localizations of 𝑠𝑝𝑑 bonds. This findings suggest
that the host–guest structure is more likely to be achieved experimentally in this metallic element at moderate
pressure.
