Fermi Rubik’s Cube in High-Pressure Induced Chlorine-Rich Compounds

• Published in: Chinese physics letters Vol. 41; no. 10; pp. 107101 - 83
• Main Authors: Kong, Jun, Su, Lei, Cui, Haixu, Ding, Hairui, Hou, Jingyu, Chi, Chunxia, Liu, Shiyang, Zhou, Xiang-Feng, Wang, Hui-Tian, Dong, Xiao
• Format: Journal Article
• Language: English
• Published: Chinese Physical Society and IOP Publishing Ltd 01.10.2024
• ISSN: 0256-307X; 1741-3540
• DOI: 10.1088/0256-307X/41/10/107101

In the quasi-free electron model, the Fermi surface spreads into a sphere in the Brillouin zone, i.e., the Fermi sphere. The Fermi sphere exists widely in metal systems, no matter whether the crystal is in a body-center cubic, face-center cubic, or hexagonal close-packed lattice. Here, we report a class of compounds stabilized at high pressure with Rubik’s cubic Fermi surface, in which the representative example is P m 3 ¯ n -CaCl 3 . Our quantum-mechanical variable-composition evolutionary simulations predict the thermal stabilities of CaCl 3 , and the tight-binding model reveals that its unique Fermi surface originates from the quasi-one-dimensional interaction, structural symmetric protection, and particle-hole symmetry breaking. Furthermore, by its flat and steep band structure, CaCl 3 has a huge span of effective mass from 9.08 × 10 3 m e (super-heavy) to 5.13 × 10 −4 m e on the Fermi level, which supplies an interesting platform for quasiparticle research.