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Title: Effective tight-binding model for M X 2 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:
 [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. 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}
}

Journal Article:

Citation Metrics:
Cited by: 27 works
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Works referenced in this record:

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journal, October 2011


Single-layer MoS2 transistors
journal, January 2011


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journal, September 2014


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journal, March 2015


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journal, April 2013


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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


Giant spin-splitting and gap renormalization driven by trions in single-layer WS2/h-BN heterostructures
journal, January 2018


Inner and outer ring states of MoS 2 quantum rings: Energy spectrum, charge and spin currents
journal, June 2019


Confined electron states in two-dimensional HgTe in magnetic field: Quantum dot versus quantum ring behavior
journal, September 2019


Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model
journal, February 2018


Theory of field-modulated spin valley orbital pseudospin physics
journal, January 2020