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

Lopez-Bezanilla, Alejandro

doi:10.1088/2515-7639/ab69af

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:

Publication Date:: 2020-02-20

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.

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                    Lopez-Bezanilla, Alejandro. f -Orbital based Dirac states in a two-dimensional uranium compound.  United Kingdom.  https://doi.org/10.1088/2515-7639/ab69af

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                    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.

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@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}

}

Copy to clipboard

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

Abstract

Citation Formats

Superconductivity at 39 K in magnesium diboride journal, March 2001

Dirac materials journal, January 2014

Phonons in single-layer and few-layer MoS 2 and WS 2 journal, October 2011

Unusual high thermal conductivity in boron arsenide bulk crystals journal, July 2018

Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures journal, October 2009

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene journal, September 2014

Mechanical, Thermal, and Oxidation Properties of Refractory Hafnium and zirconium Compounds journal, October 1999

Density-functional theory for plutonium journal, January 2019

Ab initio molecular dynamics for open-shell transition metals journal, November 1993

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets journal, September 2007

The magnetism of localized or nearly localized 4f and 5f shells journal, June 1995

Dirac Cones in two-dimensional conjugated polymer networks journal, December 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

First principles phonon calculations in materials science journal, November 2015

Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells journal, December 2006

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Low-Temperature Synthesis of Uranium Tetraboride by Solid-State Metathesis Reactions journal, May 2002

Observation of 5 f electrons in the itinerant limit: Three-dimensional electronic structure of UB 2 journal, October 2008

Two-dimensional silicon: the advent of silicene journal, January 2016

Twelve inequivalent Dirac cones in two-dimensional ZrB 2 journal, January 2018

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? journal, July 2013

Magnetism in transuranics (invited) journal, November 1982

Functional Dirac Materials: Status and Perspectives journal, November 2018

Interplay between p − and d − orbitals yields multiple Dirac states in one- and two-dimensional CrB 4 journal, June 2018

Chelation assisted exfoliation of layered borides towards synthesizing boron based nanosheets journal, January 2017

A polymer precursor route to metal borides journal, November 1993

Zirconium Borohydride as a Zirconium Boride Precursor journal, April 1988

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon journal, April 2012

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes journal, December 2000

Thermal Conductivity and Large Isotope Effect in GaN from First Principles journal, August 2012

Germanene: the germanium analogue of graphene journal, October 2015

Epitaxial growth of two-dimensional stanene journal, August 2015

Optic phonon bandwidth and lattice thermal conductivity: The case of L i 2 X ( X = O , S, Se, Te) journal, June 2016

Superconductivity at 39 K in magnesium diboride
journal, March 2001

Dirac materials
journal, January 2014

Phonons in single-layer and few-layer MoS $_{2}$ and WS $_{2}$
journal, October 2011

Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018

Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
journal, October 2009

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene
journal, September 2014

Mechanical, Thermal, and Oxidation Properties of Refractory Hafnium and zirconium Compounds
journal, October 1999

Density-functional theory for plutonium
journal, January 2019

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
journal, September 2007

The magnetism of localized or nearly localized 4f and 5f shells
journal, June 1995

Dirac Cones in two-dimensional conjugated polymer networks
journal, December 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

First principles phonon calculations in materials science
journal, November 2015

Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
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journal, January 1999

Low-Temperature Synthesis of Uranium Tetraboride by Solid-State Metathesis Reactions
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Two-dimensional silicon: the advent of silicene
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Twelve inequivalent Dirac cones in two-dimensional ${ZrB}_{2}$
journal, January 2018

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
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journal, November 1982

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journal, November 2018

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journal, April 2012

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes
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