Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain

Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incomme...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2024-07
Main Authors: Drake Niedzielski, Faeth, Brendan D, Goodge, Berit H, Sinha, Mekhola, McQueen, Tyrel M, Kourkoutis, Lena F, Arias, Tomás A
Format: Article
Language:English
Subjects:
Bonding strength
Charge materials
Charge transfer
Electronic structure
Interlayers
Valence band
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page
container_issue
container_start_page
container_title arXiv.org
container_volume
creator Drake Niedzielski
Faeth, Brendan D
Goodge, Berit H
Sinha, Mekhola
McQueen, Tyrel M
Kourkoutis, Lena F
Arias, Tomás A
description Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.
format article
fullrecord <record><control><sourceid>proquest</sourceid><recordid>TN_cdi_proquest_journals_3077529018</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>3077529018</sourcerecordid><originalsourceid>FETCH-proquest_journals_30775290183</originalsourceid><addsrcrecordid>eNqNjE1KA0EQhRtBSNDcocB1YNLjZKI7kYgbQfxZh7JTnak40x2rqpHcxcM6AQ_g6n3wvvfO3NTX9WK-uvZ-4maq-6qq_LL1TVNP3c97GlA_Oe0gdCg7AhNMGkmAE1hH8MQa2fQW7l6e16-AaQv4MZZsnOEgtOUwUoIcgXoKJjlxADUpwYrQ6abHI43iiCEPAyUtgkagRzUaFL7ZulwMUIwjB8b-NEdOl-48Yq80-8sLd_Wwfrt_nB8kfxVS2-xzkTRWm7pq28bfVItV_T_rF65GXDo</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>3077529018</pqid></control><display><type>article</type><title>Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain</title><source>Publicly Available Content Database</source><creator>Drake Niedzielski ; Faeth, Brendan D ; Goodge, Berit H ; Sinha, Mekhola ; McQueen, Tyrel M ; Kourkoutis, Lena F ; Arias, Tomás A</creator><creatorcontrib>Drake Niedzielski ; Faeth, Brendan D ; Goodge, Berit H ; Sinha, Mekhola ; McQueen, Tyrel M ; Kourkoutis, Lena F ; Arias, Tomás A</creatorcontrib><description>Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.</description><identifier>EISSN: 2331-8422</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Bonding strength ; Charge materials ; Charge transfer ; Electronic structure ; Interlayers ; Valence band</subject><ispartof>arXiv.org, 2024-07</ispartof><rights>2024. This work is published under http://creativecommons.org/licenses/by-nc-sa/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.proquest.com/docview/3077529018?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>776,780,25730,36988,44565</link.rule.ids></links><search><creatorcontrib>Drake Niedzielski</creatorcontrib><creatorcontrib>Faeth, Brendan D</creatorcontrib><creatorcontrib>Goodge, Berit H</creatorcontrib><creatorcontrib>Sinha, Mekhola</creatorcontrib><creatorcontrib>McQueen, Tyrel M</creatorcontrib><creatorcontrib>Kourkoutis, Lena F</creatorcontrib><creatorcontrib>Arias, Tomás A</creatorcontrib><title>Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain</title><title>arXiv.org</title><description>Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.</description><subject>Bonding strength</subject><subject>Charge materials</subject><subject>Charge transfer</subject><subject>Electronic structure</subject><subject>Interlayers</subject><subject>Valence band</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><recordid>eNqNjE1KA0EQhRtBSNDcocB1YNLjZKI7kYgbQfxZh7JTnak40x2rqpHcxcM6AQ_g6n3wvvfO3NTX9WK-uvZ-4maq-6qq_LL1TVNP3c97GlA_Oe0gdCg7AhNMGkmAE1hH8MQa2fQW7l6e16-AaQv4MZZsnOEgtOUwUoIcgXoKJjlxADUpwYrQ6abHI43iiCEPAyUtgkagRzUaFL7ZulwMUIwjB8b-NEdOl-48Yq80-8sLd_Wwfrt_nB8kfxVS2-xzkTRWm7pq28bfVItV_T_rF65GXDo</recordid><startdate>20240707</startdate><enddate>20240707</enddate><creator>Drake Niedzielski</creator><creator>Faeth, Brendan D</creator><creator>Goodge, Berit H</creator><creator>Sinha, Mekhola</creator><creator>McQueen, Tyrel M</creator><creator>Kourkoutis, Lena F</creator><creator>Arias, Tomás A</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PHGZM</scope><scope>PHGZT</scope><scope>PIMPY</scope><scope>PKEHL</scope><scope>PQEST</scope><scope>PQGLB</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope></search><sort><creationdate>20240707</creationdate><title>Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain</title><author>Drake Niedzielski ; Faeth, Brendan D ; Goodge, Berit H ; Sinha, Mekhola ; McQueen, Tyrel M ; Kourkoutis, Lena F ; Arias, Tomás A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-proquest_journals_30775290183</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Bonding strength</topic><topic>Charge materials</topic><topic>Charge transfer</topic><topic>Electronic structure</topic><topic>Interlayers</topic><topic>Valence band</topic><toplevel>online_resources</toplevel><creatorcontrib>Drake Niedzielski</creatorcontrib><creatorcontrib>Faeth, Brendan D</creatorcontrib><creatorcontrib>Goodge, Berit H</creatorcontrib><creatorcontrib>Sinha, Mekhola</creatorcontrib><creatorcontrib>McQueen, Tyrel M</creatorcontrib><creatorcontrib>Kourkoutis, Lena F</creatorcontrib><creatorcontrib>Arias, Tomás A</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science &amp; Engineering Collection</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Engineering Collection</collection><collection>ProQuest Engineering Database</collection><collection>ProQuest Central (New)</collection><collection>ProQuest One Academic (New)</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Middle East (New)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Applied &amp; Life Sciences</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering collection</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Drake Niedzielski</au><au>Faeth, Brendan D</au><au>Goodge, Berit H</au><au>Sinha, Mekhola</au><au>McQueen, Tyrel M</au><au>Kourkoutis, Lena F</au><au>Arias, Tomás A</au><format>book</format><genre>document</genre><ristype>GEN</ristype><atitle>Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain</atitle><jtitle>arXiv.org</jtitle><date>2024-07-07</date><risdate>2024</risdate><eissn>2331-8422</eissn><abstract>Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier EISSN: 2331-8422
ispartof arXiv.org, 2024-07
issn 2331-8422
language eng
recordid cdi_proquest_journals_3077529018
source Publicly Available Content Database
subjects Bonding strength
Charge materials
Charge transfer
Electronic structure
Interlayers
Valence band
title Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-24T04%3A21%3A56IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest&rft_val_fmt=info:ofi/fmt:kev:mtx:book&rft.genre=document&rft.atitle=Unmasking%20charge%20transfer%20in%20the%20Misfits:%20ARPES%20and%20ab%20initio%20prediction%20of%20electronic%20structure%20in%20layered%20incommensurate%20systems%20without%20artificial%20strain&rft.jtitle=arXiv.org&rft.au=Drake%20Niedzielski&rft.date=2024-07-07&rft.eissn=2331-8422&rft_id=info:doi/&rft_dat=%3Cproquest%3E3077529018%3C/proquest%3E%3Cgrp_id%3Ecdi_FETCH-proquest_journals_30775290183%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=3077529018&rft_id=info:pmid/&rfr_iscdi=true