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Title: f -Orbital based Dirac states in a two-dimensional uranium compound

Abstract

Theoretical evidence of the existence of Dirac cones in two-dimensional UB_4 is provided. Dirac cones are created due to the interaction of strongly localized U anisotropic f-orbitals with the delocalized network of B p-orbitals in a bilayer honeycombed lattice. Spin–orbit coupling splits the relativistic electronic states in the vicinity of the Fermi level creating cone-shaped gaped bands. The contribution of f-orbitals to the formation of dispersive Dirac states is clearly determined with several theoretical approximations. U atom provides the exact amount of charge to stabilize the B sublattices creating a heavy-electron based material with reminiscent properties of graphene. The interplay between f- and p-orbitals of U and B atoms, respectively, is revealed as the origin of the itinerant electronic states, defying the paradox of delocalized electrons in a heavy-electron based material. Computed phonon diagram exhibits decoupled acoustic and optic modes arising from U and B atom vibrations, respectively, with frequencies of acoustic modes rather small as compared to optic modes. The dynamical properties of isoelectronic UAl4 and UGa4 are also analyzed.

Authors:
ORCiD logo
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:
1600844
Alternate Identifier(s):
OSTI ID: 1604036
Report Number(s):
LA-UR-19-25995
Journal ID: ISSN 2515-7639
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Published Article
Journal Name:
JPhys Materials
Additional Journal Information:
Journal Name: JPhys Materials Journal Volume: 3 Journal Issue: 2; Journal ID: ISSN 2515-7639
Publisher:
IOP Publishing
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science; Uranium; two-dimensional; boride

Citation Formats

Lopez-Bezanilla, Alejandro. f -Orbital based Dirac states in a two-dimensional uranium compound. United Kingdom: N. p., 2020. Web. https://doi.org/10.1088/2515-7639/ab69af.
Lopez-Bezanilla, Alejandro. f -Orbital based Dirac states in a two-dimensional uranium compound. United Kingdom. https://doi.org/10.1088/2515-7639/ab69af
Lopez-Bezanilla, Alejandro. Thu . "f -Orbital based Dirac states in a two-dimensional uranium compound". United Kingdom. https://doi.org/10.1088/2515-7639/ab69af.
@article{osti_1600844,
title = {f -Orbital based Dirac states in a two-dimensional uranium compound},
author = {Lopez-Bezanilla, Alejandro},
abstractNote = {Theoretical evidence of the existence of Dirac cones in two-dimensional UB_4 is provided. Dirac cones are created due to the interaction of strongly localized U anisotropic f-orbitals with the delocalized network of B p-orbitals in a bilayer honeycombed lattice. Spin–orbit coupling splits the relativistic electronic states in the vicinity of the Fermi level creating cone-shaped gaped bands. The contribution of f-orbitals to the formation of dispersive Dirac states is clearly determined with several theoretical approximations. U atom provides the exact amount of charge to stabilize the B sublattices creating a heavy-electron based material with reminiscent properties of graphene. The interplay between f- and p-orbitals of U and B atoms, respectively, is revealed as the origin of the itinerant electronic states, defying the paradox of delocalized electrons in a heavy-electron based material. Computed phonon diagram exhibits decoupled acoustic and optic modes arising from U and B atom vibrations, respectively, with frequencies of acoustic modes rather small as compared to optic modes. The dynamical properties of isoelectronic UAl4 and UGa4 are also analyzed.},
doi = {10.1088/2515-7639/ab69af},
journal = {JPhys Materials},
number = 2,
volume = 3,
place = {United Kingdom},
year = {2020},
month = {2}
}

Journal Article:
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https://doi.org/10.1088/2515-7639/ab69af

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