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This content will become publicly available on January 29, 2019

Title: Twelve inequivalent Dirac cones in two-dimensional ZrB 2

Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB 2 is presented. Two-dimensional ZrB 2 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.
Authors:
 [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Report Number(s):
LA-UR-18-20389
Journal ID: ISSN 2475-9953; PRMHAR; 140881
Grant/Contract Number:
AC02-06CH11357; AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science
OSTI Identifier:
1425268
Alternate Identifier(s):
OSTI ID: 1418394; OSTI ID: 1441343