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:
- 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. doi: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}
}
https://doi.org/10.1088/2515-7639/ab69af
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