Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations

Weber, Sophie F.; Chen, Ru; Yan, Qimin; Neaton, Jeffrey B.

doi:10.1103/PhysRevB.96.235145

Title: Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations

Authors:: Weber, Sophie F.; Chen, Ru; Yan, Qimin; Neaton, Jeffrey B.

Publication Date:: 2017-12-26

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1414862

Grant/Contract Number:: AC02-05CH11231; SC0012575

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 23; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Weber, Sophie F., Chen, Ru, Yan, Qimin, and Neaton, Jeffrey B.. Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.235145.

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                    Weber, Sophie F., Chen, Ru, Yan, Qimin, & Neaton, Jeffrey B.. Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations.  United States.  https://doi.org/10.1103/PhysRevB.96.235145

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                    Weber, Sophie F., Chen, Ru, Yan, Qimin, and Neaton, Jeffrey B.. Tue .  
"Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations".  United States.  https://doi.org/10.1103/PhysRevB.96.235145.

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@article{osti_1414862,

  title        = {Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations},

  author       = {Weber, Sophie F. and Chen, Ru and Yan, Qimin and Neaton, Jeffrey B.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.96.235145},

  journal      = {Physical Review B},

  number       = 23,

  volume       = 96,

  place        = {United States},

  year         = {2017},

  month        = {12}

}

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Title: Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Type-II Weyl semimetals journal, November 2015

Type-II Weyl cone transitions in driven semimetals journal, September 2016

Dirac line nodes and effect of spin-orbit coupling in the nonsymmorphic critical semimetals M SiS ( M = Hf , Zr ) journal, March 2017

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Topological semimetals predicted from first-principles calculations journal, June 2016

Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2 journal, September 2013

Topological insulators with inversion symmetry journal, July 2007

Topological nodal-line fermions in spin-orbit metal PbTaSe2 journal, February 2016

Quantum transport in Dirac materials: Signatures of tilted and anisotropic Dirac and Weyl cones journal, March 2015

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

Topological nodal line semimetals with and without spin-orbital coupling journal, August 2015

Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides journal, May 2016

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

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi journal, January 2014

False-positive and false-negative assignments of topological insulators in density functional theory and hybrids journal, July 2011

Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe journal, June 2016

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

Orbital-free density functional theory implementation with the projector augmented-wave method journal, December 2014

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface journal, May 2009

Discovery of a Weyl fermion semimetal and topological Fermi arcs journal, July 2015

Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides journal, March 2015

Topological node-line semimetal in three-dimensional graphene networks journal, July 2015

A ‘missing’ family of classical orthogonal polynomials journal, January 2011

Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states journal, May 2016

Topological nodal semimetals journal, December 2011

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials journal, July 2001

Probing the Chiral Anomaly with Nonlocal Transport in Three-Dimensional Topological Semimetals journal, September 2014

Long-range Coulomb interaction in nodal-ring semimetals journal, January 2016

Drumhead surface states and topological nodal-line fermions in TlTaSe 2 journal, March 2016

Density-functional energies and forces with Gaussian-broadened fractional occupations journal, May 1994

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials journal, February 2017

Dirac Line Nodes in Inversion-Symmetric Crystals journal, July 2015

Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase journal, September 2007

Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN journal, July 2015

Observation of topological nodal fermion semimetal phase in ZrSiS journal, May 2016

Ground-State Energy of a Many-Fermion System. II journal, June 1960

Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2 journal, November 2014

A stable three-dimensional topological Dirac semimetal Cd3As2 journal, May 2014

Topological nodal line semimetals journal, November 2016

Maximally localized Wannier functions for entangled energy bands journal, December 2001

Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates journal, May 2011

Generalized Gradient Approximation Made Simple
journal, October 1996

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Type-II Weyl semimetals
journal, November 2015

Type-II Weyl cone transitions in driven semimetals
journal, September 2016

Dirac line nodes and effect of spin-orbit coupling in the nonsymmorphic critical semimetals $M SiS (M = Hf, Zr)$
journal, March 2017

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

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journal, June 2016

Three-dimensional Dirac semimetal and quantum transport in Cd $_{3}$ As $_{2}$
journal, September 2013

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journal, July 2007

Topological nodal-line fermions in spin-orbit metal PbTaSe2
journal, February 2016

Quantum transport in Dirac materials: Signatures of tilted and anisotropic Dirac and Weyl cones
journal, March 2015

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Topological nodal line semimetals with and without spin-orbital coupling
journal, August 2015

Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides
journal, May 2016

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

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
journal, January 2014

False-positive and false-negative assignments of topological insulators in density functional theory and hybrids
journal, July 2011

Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe
journal, June 2016

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Orbital-free density functional theory implementation with the projector augmented-wave method
journal, December 2014

Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface
journal, May 2009

Discovery of a Weyl fermion semimetal and topological Fermi arcs
journal, July 2015

Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
journal, March 2015

Topological node-line semimetal in three-dimensional graphene networks
journal, July 2015

A ‘missing’ family of classical orthogonal polynomials
journal, January 2011

${Ca}_{3} P_{2}$ and other topological semimetals with line nodes and drumhead surface states
journal, May 2016

Topological nodal semimetals
journal, December 2011

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
journal, July 2001

Probing the Chiral Anomaly with Nonlocal Transport in Three-Dimensional Topological Semimetals
journal, September 2014

Long-range Coulomb interaction in nodal-ring semimetals
journal, January 2016

Drumhead surface states and topological nodal-line fermions in ${TlTaSe}_{2}$
journal, March 2016

Density-functional energies and forces with Gaussian-broadened fractional occupations
journal, May 1994

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
journal, February 2017

Dirac Line Nodes in Inversion-Symmetric Crystals
journal, July 2015

Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase
journal, September 2007

Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite ${Cu}_{3} PdN$
journal, July 2015

Observation of topological nodal fermion semimetal phase in ZrSiS
journal, May 2016

Ground-State Energy of a Many-Fermion System. II
journal, June 1960

Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2
journal, November 2014

A stable three-dimensional topological Dirac semimetal Cd3As2
journal, May 2014

Topological nodal line semimetals
journal, November 2016

Maximally localized Wannier functions for entangled energy bands
journal, December 2001

Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
journal, May 2011