Effective tight-binding model for under electric and magnetic fields
Abstract
We present a systematic method for developing a five band Hamiltonian for the metal d orbitals that can be used to study the effect of electric and magnetic fields on multilayer MX2 (M=Mo,W and X=S,Se) systems. On a hexagonal lattice of d orbitals, the broken inversion symmetry of the monolayers is incorporated via fictitious s orbitals at the chalcogenide sites. A tight-binding Hamiltonian is constructed and then downfolded to get effective d orbital overlap parameters using quasidegenerate perturbation theory. The steps to incorporate the effects of multiple layers, external electric and magnetic fields are also detailed. We find that an electric field produces a linear-k Rashba splitting around the Γ point, while a magnetic field removes the valley pseudospin degeneracy at the ±K points. Lastly, our model provides a simple tool to understand the recent experiments on electric and magnetic control of valley pseudospin in monolayer dichalcogendies.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Missouri, Columbia, MO (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1190761
- Alternate Identifier(s):
- OSTI ID: 1198530
- Grant/Contract Number:
- AC05-00OR22725; FG02-00ER45818
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 23; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Shanavas, Kavungal Veedu, and Satpathy, S. Effective tight-binding model for MX2 under electric and magnetic fields. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.235145.
Shanavas, Kavungal Veedu, & Satpathy, S. Effective tight-binding model for MX2 under electric and magnetic fields. United States. https://doi.org/10.1103/PhysRevB.91.235145
Shanavas, Kavungal Veedu, and Satpathy, S. 2015.
"Effective tight-binding model for MX2 under electric and magnetic fields". United States. https://doi.org/10.1103/PhysRevB.91.235145. https://www.osti.gov/servlets/purl/1190761.
@article{osti_1190761,
title = {Effective tight-binding model for MX2 under electric and magnetic fields},
author = {Shanavas, Kavungal Veedu and Satpathy, S.},
abstractNote = {We present a systematic method for developing a five band Hamiltonian for the metal d orbitals that can be used to study the effect of electric and magnetic fields on multilayer MX2 (M=Mo,W and X=S,Se) systems. On a hexagonal lattice of d orbitals, the broken inversion symmetry of the monolayers is incorporated via fictitious s orbitals at the chalcogenide sites. A tight-binding Hamiltonian is constructed and then downfolded to get effective d orbital overlap parameters using quasidegenerate perturbation theory. The steps to incorporate the effects of multiple layers, external electric and magnetic fields are also detailed. We find that an electric field produces a linear-k Rashba splitting around the Γ point, while a magnetic field removes the valley pseudospin degeneracy at the ±K points. Lastly, our model provides a simple tool to understand the recent experiments on electric and magnetic control of valley pseudospin in monolayer dichalcogendies.},
doi = {10.1103/PhysRevB.91.235145},
url = {https://www.osti.gov/biblio/1190761},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 23,
volume = 91,
place = {United States},
year = {Mon Jun 15 00:00:00 EDT 2015},
month = {Mon Jun 15 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors
journal, October 2011
- Zhu, Z. Y.; Cheng, Y. C.; Schwingenschlögl, U.
- Physical Review B, Vol. 84, Issue 15
Single-layer MoS2 transistors
journal, January 2011
- Radisavljevic, B.; Radenovic, A.; Brivio, J.
- Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012
- Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
- Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
Coupled Spin and Valley Physics in Monolayers of and Other Group-VI Dichalcogenides
journal, May 2012
- Xiao, Di; Liu, Gui-Bin; Feng, Wanxiang
- Physical Review Letters, Vol. 108, Issue 19
Valley-selective circular dichroism of monolayer molybdenum disulphide
journal, January 2012
- Cao, Ting; Wang, Gang; Han, Wenpeng
- Nature Communications, Vol. 3, Issue 1
Control of valley polarization in monolayer MoS2 by optical helicity
journal, June 2012
- Mak, Kin Fai; He, Keliang; Shan, Jie
- Nature Nanotechnology, Vol. 7, Issue 8
Magnetic control of valley pseudospin in monolayer WSe2
journal, January 2015
- Aivazian, G.; Gong, Zhirui; Jones, Aaron M.
- Nature Physics, Vol. 11, Issue 2
Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2
journal, January 2013
- Wu, Sanfeng; Ross, Jason S.; Liu, Gui-Bin
- Nature Physics, Vol. 9, Issue 3
Zeeman-type spin splitting controlled by an electric field
journal, July 2013
- Yuan, Hongtao; Bahramy, Mohammad Saeed; Morimoto, Kazuhiro
- Nature Physics, Vol. 9, Issue 9
Bandgap tuning in armchair MoS 2 nanoribbon
journal, July 2012
- Yue, Qu; Chang, Shengli; Kang, Jun
- Journal of Physics: Condensed Matter, Vol. 24, Issue 33
Tunable band gaps in bilayer transition-metal dichalcogenides
journal, November 2011
- Ramasubramaniam, Ashwin; Naveh, Doron; Towe, Elias
- Physical Review B, Vol. 84, Issue 20
Tuning Electronic Structure of Bilayer MoS 2 by Vertical Electric Field: A First-Principles Investigation
journal, September 2012
- Liu, Qihang; Li, Linze; Li, Yafei
- The Journal of Physical Chemistry C, Vol. 116, Issue 40
Transition-metal dichalcogenide bilayers: Switching materials for spintronic and valleytronic applications
journal, September 2014
- Zibouche, Nourdine; Philipsen, Pier; Kuc, Agnieszka
- Physical Review B, Vol. 90, Issue 12
Giant Rashba-type splitting in molybdenum-driven bands of heterostructure
journal, March 2015
- Lee, Kyuhwan; Yun, Won Seok; Lee, J. D.
- Physical Review B, Vol. 91, Issue 12
Theory of spin-orbit coupling at LaAlO /SrTiO interfaces and SrTiO surfaces
journal, April 2013
- Zhong, Zhicheng; Tóth, Anna; Held, Karsten
- Physical Review B, Vol. 87, Issue 16
Theory of electron-gas Rashba interactions
journal, July 2013
- Khalsa, Guru; Lee, Byounghak; MacDonald, A. H.
- Physical Review B, Vol. 88, Issue 4
Theoretical model for Rashba spin-orbit interaction in electrons
journal, October 2014
- Shanavas, K. V.; Popović, Z. S.; Satpathy, S.
- Physical Review B, Vol. 90, Issue 16
Magnetoelectric effects and valley-controlled spin quantum gates in transition metal dichalcogenide bilayers
journal, June 2013
- Gong, Zhirui; Liu, Gui-Bin; Yu, Hongyi
- Nature Communications, Vol. 4, Issue 1
Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS
journal, August 2013
- Cappelluti, E.; Roldán, R.; Silva-Guillén, J. A.
- Physical Review B, Vol. 88, Issue 7
A generic tight-binding model for monolayer, bilayer and bulk MoS 2
journal, May 2013
- Zahid, Ferdows; Liu, Lei; Zhu, Yu
- AIP Advances, Vol. 3, Issue 5
Effective lattice Hamiltonian for monolayer MoS : Tailoring electronic structure with perpendicular electric and magnetic fields
journal, August 2013
- Rostami, Habib; Moghaddam, Ali G.; Asgari, Reza
- Physical Review B, Vol. 88, Issue 8
Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
journal, August 2013
- Liu, Gui-Bin; Shan, Wen-Yu; Yao, Yugui
- Physical Review B, Vol. 88, Issue 8
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Electric Field Tuning of the Rashba Effect in the Polar Perovskite Structures
journal, February 2014
- Shanavas, K. V.; Satpathy, S.
- Physical Review Letters, Vol. 112, Issue 8
Spin--Orbit Coupling Effects in Two-Dimensional Electron and Hole Systems
book, January 2003
- Winkler, Roland; Höhler, Gerhard; Kühn, Johann H.
- Springer Tracts in Modern Physics, Vol. 191
Overview of theoretical studies of Rashba effect in polar perovskite surfaces
journal, May 2015
- Shanavas, K. V.
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 201
Works referencing / citing this record:
DFT study of optical properties of MoS2 and WS2 compared to spectroscopic results on liquid phase exfoliated nanoflakes
journal, July 2018
- Pešić, Jelena; Vujin, Jasna; Tomašević-Ilić, Tijana
- Optical and Quantum Electronics, Vol. 50, Issue 7
Giant spin-splitting and gap renormalization driven by trions in single-layer WS2/h-BN heterostructures
journal, January 2018
- Katoch, Jyoti; Ulstrup, Søren; Koch, Roland J.
- Nature Physics, Vol. 14, Issue 4
Inner and outer ring states of MoS 2 quantum rings: Energy spectrum, charge and spin currents
journal, June 2019
- Chen, Qiao; Li, L. L.; Peeters, F. M.
- Journal of Applied Physics, Vol. 125, Issue 24
Confined electron states in two-dimensional HgTe in magnetic field: Quantum dot versus quantum ring behavior
journal, September 2019
- Topalović, Dušan B.; Arsoski, Vladimir V.; Tadić, Milan Ž.
- Physical Review B, Vol. 100, Issue 12
Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model
journal, February 2018
- Bieniek, Maciej; Korkusiński, Marek; Szulakowska, Ludmiła
- Physical Review B, Vol. 97, Issue 8
Theory of field-modulated spin valley orbital pseudospin physics
journal, January 2020
- Chen, Feng-Wu; Wu, Yu-Shu G.
- Physical Review Research, Vol. 2, Issue 1
Gap opening and large spin–orbit splitting in (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory
text, January 2017
- Autieri, Carmine; Bouhon, Adrien; Sanyal, Biplab
- Taylor & Francis
Gap opening and large spin–orbit splitting in (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory
journal, October 2017
- Autieri, Carmine; Bouhon, Adrien; Sanyal, Biplab
- Philosophical Magazine, Vol. 97, Issue 35
Gap opening and large spin–orbit splitting in (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations: insights from ab-initio theory
text, January 2017
- Autieri, Carmine; Bouhon, Adrien; Sanyal, Biplab
- Taylor & Francis
Band nesting, massive Dirac Fermions and Valley Lande and Zeeman effects in transition metal dichalcogenides: a tight-binding model
text, January 2017
- Bieniek, M.; Korkusiński, M.; Szulakowska, L.
- arXiv
Confined electron states in two-dimensional HgTe in magnetic field: Quantum-dot versus quantum-ring behavior
text, January 2019
- Topalović, Dušan B.; Arsoski, Vladimir V.; Tadić, Milan Ž.
- arXiv
Theory of field-modulated spin-valley-orbital pseudospin physics
text, January 2020
- Chen, Feng-Wu; Wu, Yu-Shu
- arXiv