Twelve inequivalent Dirac cones in two-dimensional
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB2 is presented. Two-dimensional ZrB2 is a mechanically stable d- and p-orbital compound exhibiting a unique electronic structure with two Dirac cones out of high-symmetry points in the irreducible Brillouin zone with a small electron-pocket compensation. First-principles calculations demonstrate that while one of the cones is insensitive to lattice expansion, the second cone vanishes for small perturbation of the vertical Zr position. Internal symmetry breaking with external physical stimuli, along with the relativistic effect of spin-orbit coupling, is able to remove selectively the Dirac cones. A rational explanation in terms of d- and p-orbital mixing is provided to elucidate the origin of the infrequent Dirac cones in a flat structure. In conclusion, the versatility of transition-metal d orbitals combined with the honeycomb lattice provided by the B atoms yields particular features in a two-dimensional material.
- Research Organization:
- Argonne National Lab. (ANL), Lemont, IL (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- Grant/Contract Number:
- AC02-06CH11357; AC52-06NA25396
- OSTI ID:
- 1425268
- Alternate ID(s):
- OSTI ID: 1418394; OSTI ID: 1441343
- Report Number(s):
- LA-UR--18-20389; {"Journal ID: ISSN PRMHAR","Journal ID: ISSN 2475-9953",140881}
- Journal Information:
- Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 2; ISSN PRMHAR; ISSN 2475-9953
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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