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Title: Interplay between p– and d– orbitals yields multiple Dirac states in one- and two-dimensional CrB 4

Abstract

Theoretical evidence of the existence of six inequivalent and six threefold degenerate pairs of Dirac cones in the low-spectrum diagram of monolayered hexagonal CrB 4 is provided. The four d electrons of the Cr atom are yielded to the B sublattices creating an isoelectronic structure to graphene where the interplay between p and d orbitals leads to the appearance of additional Dirac states on both one- and two-dimensional geometries. Ab initio calculations show that, although spin–orbit interaction splits the cone-shaped valence and conduction bands, CrB 4 is a semimetal with compensated electron–hole pockets. As the 2D layer is shaped into finite-width ribbons, one actual and one symmetry-frustrated Dirac point are observed at the Fermi level, yielding massless fermions in a 1D nano-structure with no topological insulating features. In conclusion, a rational explanation in terms of periodic boundary conditions across the ribbon axis is given to unveil the origin of the Dirac point.

Authors:
ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1482956
Report Number(s):
LA-UR-18-28578
Journal ID: ISSN 2053-1583
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
2D Materials
Additional Journal Information:
Journal Volume: 5; Journal Issue: 3; Journal ID: ISSN 2053-1583
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science; cromium tetraboride; Dirac matter; Dirac cones

Citation Formats

Lopez-Bezanilla, Alejandro. Interplay between p– and d– orbitals yields multiple Dirac states in one- and two-dimensional CrB4. United States: N. p., 2018. Web. doi:10.1088/2053-1583/aac9f9.
Lopez-Bezanilla, Alejandro. Interplay between p– and d– orbitals yields multiple Dirac states in one- and two-dimensional CrB4. United States. doi:10.1088/2053-1583/aac9f9.
Lopez-Bezanilla, Alejandro. Thu . "Interplay between p– and d– orbitals yields multiple Dirac states in one- and two-dimensional CrB4". United States. doi:10.1088/2053-1583/aac9f9. https://www.osti.gov/servlets/purl/1482956.
@article{osti_1482956,
title = {Interplay between p– and d– orbitals yields multiple Dirac states in one- and two-dimensional CrB4},
author = {Lopez-Bezanilla, Alejandro},
abstractNote = {Theoretical evidence of the existence of six inequivalent and six threefold degenerate pairs of Dirac cones in the low-spectrum diagram of monolayered hexagonal CrB4 is provided. The four d electrons of the Cr atom are yielded to the B sublattices creating an isoelectronic structure to graphene where the interplay between p and d orbitals leads to the appearance of additional Dirac states on both one- and two-dimensional geometries. Ab initio calculations show that, although spin–orbit interaction splits the cone-shaped valence and conduction bands, CrB4 is a semimetal with compensated electron–hole pockets. As the 2D layer is shaped into finite-width ribbons, one actual and one symmetry-frustrated Dirac point are observed at the Fermi level, yielding massless fermions in a 1D nano-structure with no topological insulating features. In conclusion, a rational explanation in terms of periodic boundary conditions across the ribbon axis is given to unveil the origin of the Dirac point.},
doi = {10.1088/2053-1583/aac9f9},
journal = {2D Materials},
number = 3,
volume = 5,
place = {United States},
year = {2018},
month = {6}
}

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