Single crystal growth of GdB₆ by the optical floating-zone technique

Abstract

The high-quality and large-sized GdB6 single crystal was successfully prepared by using optical floating zone method to accurately control the temperature and composition of the molten zone. GdB6 [100] single...

Accelerating the discovery of high‐entropy hexaborides by data‐driven prediction: From equimolar to non‐equimolar

“…The lattice parameters of (Sr 0.20 Sm 0.20 Gd 0.20 Dy 0.20 Yb 0.20 )B 6 were evaluated by the full relaxation of this SQS model. Moreover, Φ of different individual hexaborides was explored by the metal‐terminated (0 0 1) slab models built from 1 × 1 × 5 supercells of fully relaxed individual hexaborides, and a vacuum region of 15 Å 29 . Atomic relaxation was allowed merely for the first metal layers and the first boron cage layers on the surfaces.…”

“…Moreover, Φ of different individual hexaborides was explored by the metalterminated (0 0 1) slab models built from 1 × 1 × 5 supercells of fully relaxed individual hexaborides, and a vacuum region of 15 Å. 29 Atomic relaxation was allowed merely for the first metal layers and the first boron cage layers on the surfaces. Φ was calculated by subtracting the Fermi energy (𝐸 F ) from the average electrostatic potential on the vacuum level via the VASPKIT package.…”