skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials

Abstract

Not provided.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535852
DOE Contract Number:  
SC0016239
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Gresch, Dominik, Autès, Gabriel, Yazyev, Oleg V., Troyer, Matthias, Vanderbilt, David, Bernevig, B. Andrei, and Soluyanov, Alexey A. Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials. United States: N. p., 2017. Web. doi:10.1103/physrevb.95.075146.
Gresch, Dominik, Autès, Gabriel, Yazyev, Oleg V., Troyer, Matthias, Vanderbilt, David, Bernevig, B. Andrei, & Soluyanov, Alexey A. Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials. United States. doi:10.1103/physrevb.95.075146.
Gresch, Dominik, Autès, Gabriel, Yazyev, Oleg V., Troyer, Matthias, Vanderbilt, David, Bernevig, B. Andrei, and Soluyanov, Alexey A. Wed . "Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials". United States. doi:10.1103/physrevb.95.075146.
@article{osti_1535852,
title = {Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials},
author = {Gresch, Dominik and Autès, Gabriel and Yazyev, Oleg V. and Troyer, Matthias and Vanderbilt, David and Bernevig, B. Andrei and Soluyanov, Alexey A.},
abstractNote = {Not provided.},
doi = {10.1103/physrevb.95.075146},
journal = {Physical Review B},
issn = {2469-9950},
number = 7,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

Works referenced in this record:

Z2 Topological Order and the Quantum Spin Hall Effect
journal, September 2005


Colloquium: Topological insulators
journal, November 2010


Topological insulators and superconductors
journal, October 2011


Classification of topological insulators and superconductors in three spatial dimensions
journal, November 2008


Quantum Spin Hall Effect in Graphene
journal, November 2005


Topological Insulators in Three Dimensions
journal, March 2007


Topological invariants of time-reversal-invariant band structures
journal, March 2007


Z2classification of quantum spin Hall systems: An approach using time-reversal invariance
journal, May 2009


Topological phases and the quantum spin Hall effect in three dimensions
journal, May 2009


Antiferromagnetic topological insulators
journal, June 2010


Topological insulators with commensurate antiferromagnetism
journal, August 2013


Topological Crystalline Insulators
journal, March 2011


Topological order and absence of band insulators at integer filling in non-symmorphic crystals
journal, April 2013

  • Parameswaran, Siddharth A.; Turner, Ari M.; Arovas, Daniel P.
  • Nature Physics, Vol. 9, Issue 5
  • DOI: 10.1038/nphys2600

Berry-phase description of topological crystalline insulators
journal, May 2016


Spin-Orbit-Free Topological Insulators without Time-Reversal Symmetry
journal, September 2014


Wannier center sheets in topological insulators
journal, March 2014


Model for a Quantum Hall Effect without Landau Levels: Condensed-Matter Realization of the "Parity Anomaly"
journal, October 1988


Quantized Hall Conductance in a Two-Dimensional Periodic Potential
journal, August 1982


Topological invariant and the quantization of the Hall conductance
journal, April 1985


Topological field theory of time-reversal invariant insulators
journal, November 2008

  • Qi, Xiao-Liang; Hughes, Taylor L.; Zhang, Shou-Cheng
  • Physical Review B, Vol. 78, Issue 19, Article No. 195424
  • DOI: 10.1103/PhysRevB.78.195424

Magnetoelectric Polarizability and Axion Electrodynamics in Crystalline Insulators
journal, April 2009


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

  • Bernevig, B. A.; Hughes, T. L.; Zhang, S.-C.
  • Science, Vol. 314, Issue 5806, p. 1757-1761
  • DOI: 10.1126/science.1133734

Quantum Spin Hall Insulator State in HgTe Quantum Wells
journal, November 2007


Unpaired Majorana fermions in quantum wires
journal, October 2001


Superconducting Proximity Effect and Majorana Fermions at the Surface of a Topological Insulator
journal, March 2008


Majorana Fermions and a Topological Phase Transition in Semiconductor-Superconductor Heterostructures
journal, August 2010


Helical Liquids and Majorana Bound States in Quantum Wires
journal, October 2010


Majorana fermions in a tunable semiconductor device
journal, March 2010


Fault-tolerant quantum computation by anyons
journal, January 2003


Berry Curvature on the Fermi Surface: Anomalous Hall Effect as a Topological Fermi-Liquid Property
journal, November 2004


The Adler-Bell-Jackiw anomaly and Weyl fermions in a crystal
journal, November 1983


Weyl Semimetal in a Topological Insulator Multilayer
journal, September 2011


Topological nodal semimetals
journal, December 2011


Topological response in Weyl semimetals and the chiral anomaly
journal, September 2012


Adler-Bell-Jackiw anomaly in Weyl semimetals: Application to pyrochlore iridates
journal, June 2012


Large, non-saturating magnetoresistance in WTe2
journal, September 2014

  • Ali, Mazhar N.; Xiong, Jun; Flynn, Steven
  • Nature, Vol. 514, Issue 7521
  • DOI: 10.1038/nature13763

Chiral anomaly and classical negative magnetoresistance of Weyl metals
journal, September 2013


Observation of the Chiral-Anomaly-Induced Negative Magnetoresistance in 3D Weyl Semimetal TaAs
journal, August 2015


Experimental Discovery of Weyl Semimetal TaAs
journal, July 2015


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

  • Liang, Tian; Gibson, Quinn; Ali, Mazhar N.
  • Nature Materials, Vol. 14, Issue 3
  • DOI: 10.1038/nmat4143

Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe
journal, August 2015


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

  • Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
  • Nature Physics, Vol. 5, Issue 6, p. 438-442
  • DOI: 10.1038/nphys1270

Helical edge and surface states in HgTe quantum wells and bulk insulators
journal, March 2008


Surface states and topological invariants in three-dimensional topological insulators: Application to Bi1xSbx
journal, July 2008

  • Teo, Jeffrey C. Y.; Fu, Liang; Kane, C. L.
  • Physical Review B, Vol. 78, Issue 4, Article No. 045426
  • DOI: 10.1103/PhysRevB.78.045426

Experimental Realization of a Three-Dimensional Topological Insulator, Bi2Te3
journal, June 2009


A topological Dirac insulator in a quantum spin Hall phase
journal, April 2008

  • Hsieh, D.; Qian, D.; Wray, L.
  • Nature, Vol. 452, Issue 7190, p. 970-974
  • DOI: 10.1038/nature06843

Observation of Unconventional Quantum Spin Textures in Topological Insulators
journal, February 2009


Observation of a large-gap topological-insulator class with a single Dirac cone on the surface
journal, May 2009

  • Xia, Y.; Qian, D.; Hsieh, D.
  • Nature Physics, Vol. 5, Issue 6, p. 398-402
  • DOI: 10.1038/nphys1274

Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators
journal, August 2010


Three-Dimensional Topological Insulators in I III VI 2 and II IV V 2 Chalcopyrite Semiconductors
journal, January 2011


Localized edge states in two-dimensional topological insulators: Ultrathin Bi films
journal, March 2011


Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
journal, May 2014

  • Neupane, Madhab; Xu, Su-Yang; Sankar, Raman
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4786

Experimental Realization of a Three-Dimensional Dirac Semimetal
journal, July 2014


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


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

  • Liu, Z. K.; Jiang, J.; Zhou, B.
  • Nature Materials, Vol. 13, Issue 7
  • DOI: 10.1038/nmat3990

Dirac semimetal and topological phase transitions in A 3 Bi ( A = Na , K, Rb)
journal, May 2012


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


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


Electron localization in the insulating state: Application to crystalline semiconductors
journal, August 2001


Electric Polarization in a Chern Insulator
journal, March 2009


Wannier representation of Z 2 topological insulators
journal, January 2011


Computing topological invariants without inversion symmetry
journal, June 2011


Equivalent expression of Z 2 topological invariant for band insulators using the non-Abelian Berry connection
journal, August 2011


Wilson-loop characterization of inversion-symmetric topological insulators
journal, April 2014


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


Type-II Weyl semimetals
journal, November 2015

  • Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun
  • Nature, Vol. 527, Issue 7579
  • DOI: 10.1038/nature15768

MoTe 2 : A Type-II Weyl Topological Metal
journal, July 2016


Robust Type-II Weyl Semimetal Phase in Transition Metal Diphosphides X P 2 ( X = Mo , W)
journal, August 2016


Nodal-chain metals
journal, August 2016

  • Bzdušek, Tomáš; Wu, QuanSheng; Rüegg, Andreas
  • Nature, Vol. 538, Issue 7623
  • DOI: 10.1038/nature19099

Triple Point Topological Metals
journal, July 2016


Topological Nonsymmorphic Metals from Band Inversion
journal, December 2016


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


Wannier functions for magnetic sub-bands
journal, April 1984


Exponential Localization of Wannier Functions in Insulators
journal, January 2007


Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions
journal, June 2013

  • Panati, Gianluca; Pisante, Adriano
  • Communications in Mathematical Physics, Vol. 322, Issue 3
  • DOI: 10.1007/s00220-013-1741-y

Analytic Properties of Bloch Waves and Wannier Functions
journal, August 1959


Theory of polarization of crystalline solids
journal, January 1993


Berry’s phase for energy bands in solids
journal, June 1989


Quantization of particle transport
journal, May 1983


Appearance of Gauge Structure in Simple Dynamical Systems
journal, June 1984


Characteristic Classes of Hermitian Manifolds
journal, January 1946

  • Chern, Shiing-shen
  • The Annals of Mathematics, Vol. 47, Issue 1
  • DOI: 10.2307/1969037

Smooth gauge for topological insulators
journal, March 2012


Non-commutative tools for topological insulators
journal, June 2010


Time reversal polarization and a Z 2 adiabatic spin pump
journal, November 2006


Quantum Anomalous Hall Effect in Hg 1 y Mn y Te Quantum Wells
journal, October 2008


Quantum anomalous Hall effect in graphene from Rashba and exchange effects
journal, October 2010


Quantized Anomalous Hall Effect in Magnetic Topological Insulators
journal, June 2010


Magnetically doped semiconducting topological insulators
journal, September 2012

  • Kou, X. F.; Jiang, W. J.; Lang, M. R.
  • Journal of Applied Physics, Vol. 112, Issue 6
  • DOI: 10.1063/1.4754452

Hedgehog spin texture and Berry’s phase tuning in a magnetic topological insulator
journal, June 2012

  • Xu, Su-Yang; Neupane, Madhab; Liu, Chang
  • Nature Physics, Vol. 8, Issue 8
  • DOI: 10.1038/nphys2351

Quantum anomalous Hall effect in doped ternary chalcogenide topological insulators TlBiTe 2 and TlBiSe 2
journal, October 2011

  • Niu, Chengwang; Dai, Ying; Yu, Lin
  • Applied Physics Letters, Vol. 99, Issue 14
  • DOI: 10.1063/1.3645624

Quantum anomalous Hall effect with tunable Chern number in magnetic topological insulator film
journal, January 2012


Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom
journal, May 2013


Chern Insulators from Heavy Atoms on Magnetic Substrates
journal, March 2013


Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
journal, March 2013


A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

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

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

The GW method
journal, March 1998


Possible States for a Three-Dimensional Electron Gas in a Strong Magnetic Field
journal, January 1987


Disordered topological insulators via C * -algebras
journal, December 2010


Quantum Spin-Hall Effect and Topologically Invariant Chern Numbers
journal, July 2006


Robustness of the spin-Chern number
journal, September 2009


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


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


X-ray Diffraction and 119 Sn Mössbauer Spectroscopy Study of a New Phase in the Bi 2 Se 3 −SnSe System:  SnBi 4 Se 7
journal, May 1999

  • Pérez Vicente, C.; Tirado, J. L.; Adouby, K.
  • Inorganic Chemistry, Vol. 38, Issue 9
  • DOI: 10.1021/ic9812858

Topological insulators with inversion symmetry
journal, July 2007


Topological crystalline insulators in the SnTe material class
journal, January 2012

  • Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
  • Nature Communications, Vol. 3, Article No. 982
  • DOI: 10.1038/ncomms1969

Experimental realization of a topological crystalline insulator in SnTe
journal, September 2012

  • Tanaka, Y.; Ren, Zhi; Sato, T.
  • Nature Physics, Vol. 8, Issue 11
  • DOI: 10.1038/nphys2442

Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt
journal, March 2005


Lattice dynamics and structure of GeTe, SnTe and PbTe
journal, December 2012

  • Bauer Pereira, Paula; Sergueev, Ilya; Gorsse, Stéphane
  • physica status solidi (b), Vol. 250, Issue 7
  • DOI: 10.1002/pssb.201248412

Adiabatic Pumping of Chern-Simons Axion Coupling
journal, March 2015


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

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

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

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Landau quantization and quasiparticle interference in the three-dimensional Dirac semimetal Cd3As2
journal, June 2014

  • Jeon, Sangjun; Zhou, Brian B.; Gyenis, Andras
  • Nature Materials, Vol. 13, Issue 9
  • DOI: 10.1038/nmat4023

On the Arsenides and Antimonides of Tantalum.
journal, January 1965


Multi-Weyl Topological Semimetals Stabilized by Point Group Symmetry
journal, June 2012


Fermions with cubic and quartic spectrum
journal, November 2010


Experimental observation of Weyl points
journal, July 2015


A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class
journal, June 2015

  • Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8373

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


Axial-Vector Vertex in Spinor Electrodynamics
journal, January 1969


A PCAC puzzle: π0→γγ in the σ-model
journal, March 1969


Quantum magnetoresistance
journal, August 1998


Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP
journal, May 2016

  • Arnold, Frank; Shekhar, Chandra; Wu, Shu-Chun
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11615

Topological charges of three-dimensional Dirac semimetals with rotation symmetry
journal, October 2015


Topological Phases in InAs 1 x Sb x : From Novel Topological Semimetal to Majorana Wire
journal, August 2016


Double Dirac Semimetals in Three Dimensions
journal, May 2016


Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
journal, July 2016


Chern Semimetal and the Quantized Anomalous Hall Effect in HgCr 2 Se 4
journal, October 2011


Classification of stable three-dimensional Dirac semimetals with nontrivial topology
journal, September 2014

  • Yang, Bohm-Jung; Nagaosa, Naoto
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5898

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Matplotlib: A 2D Graphics Environment
journal, January 2007


Proposal for Direct Measurement of Topological Invariants in Optical Lattices
journal, April 2013


Measuring Z 2 topological invariants in optical lattices using interferometry
journal, April 2014


An Aharonov-Bohm interferometer for determining Bloch band topology
journal, December 2014


Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
journal, January 2016


Normal Form of Antiunitary Operators
journal, September 1960

  • Wigner, Eugene P.
  • Journal of Mathematical Physics, Vol. 1, Issue 5
  • DOI: 10.1063/1.1703672