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Importance of van der Waals interactions for ab initio studies of topological insulators

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [2];  [2]
  1. Louisiana State Univ., Baton Rouge, LA (United States); Louisiana State University
  2. Louisiana State Univ., Baton Rouge, LA (United States)
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We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi2Se3 and Bi2Te3 using ab initio density functional methods, and systematically compare the results of different methods of including van der Waals (vdW) interactions. We show that the methods utilizing semi-empirical energy corrections yield accurate descriptions of these materials, with the most precise results obtained by properly accounting for the long-range tail of the vdW interactions. The bulk lattice constants, distances between quintuple layers and the Dirac velocity of the topological surface states (TSS) are all in excellent agreement with experiment. In Bi2Te3, hexagonal warping of the energy dispersion leads to complex spin textures of the TSS at moderate energies, while in Bi2Se3 these states remain almost perfectly helical away from the Dirac point, showing appreciable signs of hexagonal warping at much higher energies, above the minimum of the bulk conduction band. Furthermore, our results establish a framework for unified and systematic self-consistent first principles calculations of topological insulators in bulk, slab and interface geometries, and provides the necessary first step toward ab initio modeling of topological heterostructures.

Research Organization:
Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); NSF
Grant/Contract Number:
SC0012432
OSTI ID:
1715523
Alternate ID(s):
OSTI ID: 23186597
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 3 Vol. 33; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

References (76)

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Structural and electronic properties of highly doped topological insulator Bi 2 Se 3 crystals journal December 2012
Density functional theory and the band gap problem journal March 1985
The crystal structure of Bi2Te3−xSex journal March 1963
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
First-principles investigations of electron-hole inclusion effects on optoelectronic properties of Bi 2 Te 3 , a topological insulator for broadband photodetector journal September 2017
Mechanical properties of Bi2Te3 topological insulator investigated by density functional theory and nanoindentation journal August 2016
Accurate Ab Initio Quantum Mechanics Simulations of Bi 2 Se 3 and Bi 2 Te 3 Topological Insulator Surfaces journal September 2015
Exotic Topological Insulator States and Topological Phase Transitions in Sb 2 Se 3 –Bi 2 Se 3 Heterostructures journal February 2012
A tunable topological insulator in the spin helical Dirac transport regime journal July 2009
Strain engineering Dirac surface states in heteroepitaxial topological crystalline insulator thin films journal August 2015
Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface journal May 2009
Observation of a large-gap topological-insulator class with a single Dirac cone on the surface journal May 2009
Crossover of the three-dimensional topological insulator Bi2Se3 to the two-dimensional limit journal June 2010
The dimensional crossover of quantum transport properties in few-layered Bi 2 Se 3 thin films journal January 2019
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Long-range correlation energy calculated from coupled atomic response functions journal May 2014
Characterizing the structure of topological insulator thin films journal August 2015
Communication: Surface stability and topological surface states of cleaved Bi 2 Se 3 : First-principles studies journal October 2015
Using gapped topological surface states of Bi 2 Se 3 films in a field effect transistor journal February 2017
First-principles study of surface states in topological insulators Bi 2 Te 3 and Bi 2 Se 3 : film thickness dependence journal August 2014
The Optical Properties of Bismuth Telluride journal October 1958
Complex band structure of topological insulator Bi 2 Se 3 journal August 2016
Effect of Sb substitution on the topological surface states in Bi 2 Se 3 single crystals: a magneto-transport study journal February 2017
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration journal November 2011
First-principles modeling of binary layered topological insulators: Structural optimization and exchange-correlation functionals journal February 2020
First-principles electronic structure and its relation to thermoelectric properties of Bi 2 Te 3 journal February 2001
Screened exchange LDA determination of the ground and excited state properties of thermoelectrics: Bi 2 Te 3 journal July 2005
Structure and bonding properties of ( Bi 2 Se 3 ) m ( Bi 2 ) n stacks by first-principles density functional theory journal November 2005
Bulk Fermi surface coexistence with Dirac surface state in Bi 2 Se 3 : A comparison of photoemission and Shubnikov–de Haas measurements journal May 2010
Higher-accuracy van der Waals density functional journal August 2010
Quasiparticle effects in the bulk and surface-state bands of Bi 2 Se 3 and Bi 2 Te 3 topological insulators journal April 2012
Surface states of topological insulators journal August 2012
First-principles investigations of the atomic, electronic, and thermoelectric properties of equilibrium and strained Bi 2 Se 3 and Bi 2 Te 3 including van der Waals interactions journal November 2012
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids journal February 2013
Evidence for a direct band gap in the topological insulator Bi 2 Se 3 from theory and experiment journal March 2013
G W study of topological insulators Bi 2 Se 3 , Bi 2 Te 3 , and Sb 2 Te 3 : Beyond the perturbative one-shot approach journal July 2013
Relationship between Fermi surface warping and out-of-plane spin polarization in topological insulators: A view from spin- and angle-resolved photoemission journal January 2014
Bulk band structure of Bi 2 Te 3 journal August 2014
Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi 2 Te 3 journal August 2014
Effect of Bi bilayers on the topological states of Bi 2 Se 3 : A first-principles study journal October 2014
G W calculations for Bi 2 Te 3 and Sb 2 Te 3 thin films: Electronic and topological properties journal May 2016
Band structure and spin texture of Bi 2 Se 3   3 d ferromagnetic metal interface journal July 2016
Quantum Hall edge states in topological insulator nanoribbons journal September 2016
Lattice-matched heterojunctions between topological and normal insulators: A first-principles study journal February 2017
Rhombohedral S b 2 S e 3 as an intrinsic topological insulator due to strong van der Waals interlayer coupling journal February 2018
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Hexagonally Deformed Fermi Surface of the 3D Topological Insulator Bi 2 Se 3 journal August 2010
Gate-Voltage Control of Chemical Potential and Weak Antilocalization in Bi 2 Se 3 journal October 2010
Efficient Band Gap Prediction for Solids journal November 2010
Spin Polarization and Transport of Surface States in the Topological Insulators Bi 2 Se 3 and Bi 2 Te 3 from First Principles journal December 2010
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations journal June 2012
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Band Engineering of Dirac Surface States in Topological-Insulator-Based van der Waals Heterostructures journal September 2015
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation journal October 2016
Colloquium: Topological insulators journal November 2010
Topological insulators and superconductors journal October 2011
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Surface and substrate induced effects on thin films of the topological insulators Bi 2 Se 3 and Bi 2 Te 3 journal May 2013
Strain effects in topological insulators: Topological order and the emergence of switchable topological interface states in Sb 2 Te 3 / Bi 2 Te 3 heterojunctions journal May 2017
Interface symmetry and spin control in topological-insulator–semiconductor heterostructures journal June 2017
CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators journal July 2011
Generalized Gradient Approximation Made Simple journal October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
Computing stoichiometric molecular composition from crystal structures journal January 2015
Crystallography Open Database – an open-access collection of crystal structures journal May 2009
COD::CIF::Parser : an error-correcting CIF parser for the Perl language journal February 2016
Experimental Realization of a Three-Dimensional Topological Insulator, Bi2Te3 journal June 2009
Quantum Oscillations and Hall Anomaly of Surface States in the Topological Insulator Bi2Te3 journal July 2010
Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density journal April 2003

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Electronic properties of Bi2Se3 dopped by 3d transition metal (Mn, Fe, Co, or Ni) ions journal November 2020

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density functional theory
Topological insulators
Topological surface states