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

Abstract

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.

Authors:
 [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
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
OSTI Identifier:
1425268
Alternate Identifier(s):
OSTI ID: 1418394; OSTI ID: 1441343
Report Number(s):
LA-UR-18-20389
Journal ID: ISSN 2475-9953; PRMHAR; 140881; TRN: US1802074
Grant/Contract Number:  
AC02-06CH11357; AC52-06NA25396
Resource 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science

Citation Formats

Lopez-Bezanilla, Alejandro. Twelve inequivalent Dirac cones in two-dimensional ZrB2. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.011002.
Lopez-Bezanilla, Alejandro. Twelve inequivalent Dirac cones in two-dimensional ZrB2. United States. doi:10.1103/PhysRevMaterials.2.011002.
Lopez-Bezanilla, Alejandro. Mon . "Twelve inequivalent Dirac cones in two-dimensional ZrB2". United States. doi:10.1103/PhysRevMaterials.2.011002. https://www.osti.gov/servlets/purl/1425268.
@article{osti_1425268,
title = {Twelve inequivalent Dirac cones in two-dimensional ZrB2},
author = {Lopez-Bezanilla, Alejandro},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.2.011002},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2 works
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Figures / Tables:

FIG. 1 FIG. 1: Top a) and side view of a ball-and-stick representation of the hexagonal cell of monolayered ZrB2. Zr atoms sit on the center of the hexagons of the small B atom honeycomb lattice . The hexagonal unit cell containing two atoms of B and one atom of Zr ismore » shown in a). c) Phonon spectrum of monolayered ZrB2.« less

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