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

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

Journal Article · 01 December 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.235145· OSTI ID:1470303

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

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

DOE Contract Number:: SC0012575;

OSTI ID:: 1470303

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 96; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (46)

wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
Type-II Weyl semimetals Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun Nature, Vol. 527, Issue 7579 https://doi.org/10.1038/nature15768	journal	November 2015
Topological nodal-line fermions in spin-orbit metal PbTaSe2 Bian, Guang; Chang, Tay-Rong; Sankar, Raman Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10556	journal	February 2016
A stable three-dimensional topological Dirac semimetal Cd3As2 Liu, Z. K.; Jiang, J.; Zhou, B. Nature Materials, Vol. 13, Issue 7 https://doi.org/10.1038/nmat3990	journal	May 2014
Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2 Liang, Tian; Gibson, Quinn; Ali, Mazhar N. Nature Materials, Vol. 14, Issue 3 https://doi.org/10.1038/nmat4143	journal	November 2014
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Orbital-free density functional theory implementation with the projector augmented-wave method Lehtomäki, Jouko; Makkonen, Ilja; Caro, Miguel A. The Journal of Chemical Physics, Vol. 141, Issue 23 https://doi.org/10.1063/1.4903450	journal	December 2014
Topological semimetals predicted from first-principles calculations Weng, Hongming; Dai, Xi; Fang, Zhong Journal of Physics: Condensed Matter, Vol. 28, Issue 30 https://doi.org/10.1088/0953-8984/28/30/303001	journal	June 2016
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase No authors listed New Journal of Physics, Vol. 9, Issue 9 https://doi.org/10.1088/1367-2630/9/9/356	journal	September 2007
Topological nodal line semimetals Fang, Chen; Weng, Hongming; Dai, Xi Chinese Physics B, Vol. 25, Issue 11 https://doi.org/10.1088/1674-1056/25/11/117106	journal	November 2016
A ‘missing’ family of classical orthogonal polynomials Vinet, Luc; Zhedanov, Alexei Journal of Physics A: Mathematical and Theoretical, Vol. 44, Issue 8 https://doi.org/10.1088/1751-8113/44/8/085201	journal	January 2011
Ground-State Energy of a Many-Fermion System. II Luttinger, J. M.; Ward, J. C. Physical Review, Vol. 118, Issue 5 https://doi.org/10.1103/PhysRev.118.1417	journal	June 1960
Electric polarization as a bulk quantity and its relation to surface charge Vanderbilt, David; King-Smith, R. D. Physical Review B, Vol. 48, Issue 7 https://doi.org/10.1103/PhysRevB.48.4442	journal	August 1993
Density-functional energies and forces with Gaussian-broadened fractional occupations Elsässer, C.; Fähnle, M.; Chan, C. T. Physical Review B, Vol. 49, Issue 19 https://doi.org/10.1103/PhysRevB.49.13975	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials Theurich, Gerhard; Hill, Nicola A. Physical Review B, Vol. 64, Issue 7 https://doi.org/10.1103/PhysRevB.64.073106	journal	July 2001
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Topological insulators with inversion symmetry Fu, Liang; Kane, C. L. Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045302	journal	July 2007
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates Wan, Xiangang; Turner, Ari M.; Vishwanath, Ashvin Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205101	journal	May 2011
False-positive and false-negative assignments of topological insulators in density functional theory and hybrids Vidal, J.; Zhang, X.; Yu, L. Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.041109	journal	July 2011
Topological nodal semimetals Burkov, A. A.; Hook, M. D.; Balents, Leon Physical Review B, Vol. 84, Issue 23 https://doi.org/10.1103/PhysRevB.84.235126	journal	December 2011
Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2 Wang, Zhijun; Weng, Hongming; Wu, Quansheng Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125427	journal	September 2013
Quantum transport in Dirac materials: Signatures of tilted and anisotropic Dirac and Weyl cones Trescher, Maximilian; Sbierski, Björn; Brouwer, Piet W. Physical Review B, Vol. 91, Issue 11 https://doi.org/10.1103/PhysRevB.91.115135	journal	March 2015
Topological node-line semimetal in three-dimensional graphene networks Weng, Hongming; Liang, Yunye; Xu, Qiunan Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045108	journal	July 2015
Topological nodal line semimetals with and without spin-orbital coupling Fang, Chen; Chen, Yige; Kee, Hae-Young Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081201	journal	August 2015
Long-range Coulomb interaction in nodal-ring semimetals Huh, Yejin; Moon, Eun-Gook; Kim, Yong Baek Physical Review B, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevB.93.035138	journal	January 2016
Drumhead surface states and topological nodal-line fermions in TlTaSe 2 Bian, Guang; Chang, Tay-Rong; Zheng, Hao Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.121113	journal	March 2016
Observation of topological nodal fermion semimetal phase in ZrSiS Neupane, Madhab; Belopolski, Ilya; Hosen, M. Mofazzel Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201104	journal	May 2016
Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides Huang, Huaqing; Liu, Jianpeng; Vanderbilt, David Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201114	journal	May 2016
Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states Chan, Y. -H.; Chiu, Ching-Kai; Chou, M. Y. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205132	journal	May 2016
Type-II Weyl cone transitions in driven semimetals Chan, Ching-Kit; Oh, Yun-Tak; Han, Jung Hoon Physical Review B, Vol. 94, Issue 12 https://doi.org/10.1103/PhysRevB.94.121106	journal	September 2016
Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials Gresch, Dominik; Autès, Gabriel; Yazyev, Oleg V. Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075146	journal	February 2017
Dirac line nodes and effect of spin-orbit coupling in the nonsymmorphic critical semimetals M SiS ( M = Hf , Zr ) Chen, C.; Xu, X.; Jiang, J. Physical Review B, Vol. 95, Issue 12 https://doi.org/10.1103/PhysRevB.95.125126	journal	March 2017
Dirac Line Nodes in Inversion-Symmetric Crystals Kim, Youngkuk; Wieder, Benjamin J.; Kane, C. L. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036806	journal	July 2015
Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN Yu, Rui; Weng, Hongming; Fang, Zhong Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036807	journal	July 2015
Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe Hu, Jin; Tang, Zhijie; Liu, Jinyu Physical Review Letters, Vol. 117, Issue 1 https://doi.org/10.1103/PhysRevLett.117.016602	journal	June 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Probing the Chiral Anomaly with Nonlocal Transport in Three-Dimensional Topological Semimetals Parameswaran, S. A.; Grover, T.; Abanin, D. A. Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031035	journal	September 2014
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides Weng, Hongming; Fang, Chen; Fang, Zhong Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011029	journal	March 2015
Experimental Discovery of Weyl Semimetal TaAs Lv, B. Q.; Weng, H. M.; Fu, B. B. Physical Review X, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevX.5.031013	journal	July 2015
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi Liu, Z. K.; Zhou, B.; Zhang, Y. Science, Vol. 343, Issue 6173 https://doi.org/10.1126/science.1245085	journal	January 2014
Discovery of a Weyl fermion semimetal and topological Fermi arcs Xu, S. -Y.; Belopolski, I.; Alidoust, N. Science, Vol. 349, Issue 6248 https://doi.org/10.1126/science.aaa9297	journal	July 2015

Similar Records

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

Journal Article · 2017 · Physical Review B · OSTI ID:1414862

Pseudo Dirac nodal sphere semimetal

Journal Article · 2018 · Physical Review B · OSTI ID:1609550

Related Subjects

catalysis (heterogeneous)
defects
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
mechanical behavior
solar (photovoltaic)
synthesis (novel materials)

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

Citation Formats

References (46)

Similar Records

Related Subjects