{"id":"https://openalex.org/W7214756272","doi":"https://doi.org/10.48550/arxiv.2609.33714","title":"Placement-driven reversal of preferred spin alignment in monolayer hBN vacancy pairs","display_name":"Placement-driven reversal of preferred spin alignment in monolayer hBN vacancy pairs","publication_year":2026,"publication_date":"2026-09-27","ids":{"openalex":"https://openalex.org/W7214756272","doi":"https://doi.org/10.48550/arxiv.2609.33714"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.33714","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33714","pdf_url":"https://arxiv.org/pdf/2609.33714","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.33714","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058995193","display_name":"Daniel Hashemi","orcid":"https://orcid.org/0000-0001-7328-1032","observed_orcids":["https://orcid.org/0000-0001-7328-1032"]},"institutions":[{"id":"https://openalex.org/I192578771","display_name":"Rose\u2013Hulman Institute of Technology","ror":"https://ror.org/00mp6e841","country_code":"US","type":"education","lineage":["https://openalex.org/I192578771"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Hashemi, Daniel","raw_affiliation_strings":["Department of Physics , Optical Engineering and Nanoengineering , Rose-Hulman Institute of Technology , Terre Haute , Indiana 47803 , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , Optical Engineering and Nanoengineering , Rose-Hulman Institute of Technology , Terre Haute , Indiana 47803 , United States","institution_ids":["https://openalex.org/I192578771"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5058995193"],"corresponding_institution_ids":["https://openalex.org/I192578771"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10478","display_name":"Diamond and Carbon-based Materials Research","score":0.3659999966621399,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10478","display_name":"Diamond and Carbon-based Materials Research","score":0.3659999966621399,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":0.2572999894618988,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.14749999344348907,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hexagonal-boron-nitride","display_name":"hexagonal boron nitride","score":0.9419999718666077},{"id":"https://openalex.org/keywords/boron-vacancy","display_name":"boron vacancy","score":0.9160000085830688},{"id":"https://openalex.org/keywords/vacancy-pairs","display_name":"vacancy pairs","score":0.7889999747276306},{"id":"https://openalex.org/keywords/spin-alignment","display_name":"spin alignment","score":0.8740000128746033},{"id":"https://openalex.org/keywords/defect-interaction","display_name":"defect interaction","score":0.5120000243186951},{"id":"https://openalex.org/keywords/heisenberg-model","display_name":"Heisenberg model","score":0.5640000104904175},{"id":"https://openalex.org/keywords/hybrid-functionals","display_name":"hybrid functionals","score":0.4020000100135803}],"concepts":[{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.7382000088691711},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6313999891281128},{"id":"https://openalex.org/C142089489","wikidata":"https://www.wikidata.org/wiki/Q1053976","display_name":"Antiparallel (mathematics)","level":3,"score":0.5837000012397766},{"id":"https://openalex.org/C7070889","wikidata":"https://www.wikidata.org/wiki/Q902488","display_name":"Monolayer","level":2,"score":0.5699999928474426},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.4763000011444092},{"id":"https://openalex.org/C170751736","wikidata":"https://www.wikidata.org/wiki/Q503601","display_name":"Tetragonal crystal system","level":3,"score":0.4350000023841858},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4146000146865845},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.40959998965263367},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.4066999852657318},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.40610000491142273},{"id":"https://openalex.org/C134786449","wikidata":"https://www.wikidata.org/wiki/Q3391255","display_name":"Planar","level":2,"score":0.39660000801086426},{"id":"https://openalex.org/C501308230","wikidata":"https://www.wikidata.org/wiki/Q618","display_name":"Boron","level":2,"score":0.3425000011920929},{"id":"https://openalex.org/C37407028","wikidata":"https://www.wikidata.org/wiki/Q81454","display_name":"Angstrom","level":2,"score":0.32829999923706055},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3163999915122986},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.3093999922275543},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.2833999991416931},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2630000114440918},{"id":"https://openalex.org/C37243968","wikidata":"https://www.wikidata.org/wiki/Q648961","display_name":"Orthorhombic crystal system","level":3,"score":0.25270000100135803},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.25029999017715454}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.33714","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33714","pdf_url":"https://arxiv.org/pdf/2609.33714","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.33714","doi":"https://doi.org/10.48550/arxiv.2609.33714","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.33714","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.33714","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.33714","pdf_url":"https://arxiv.org/pdf/2609.33714","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G121915436","display_name":null,"funder_award_id":"DEAC05- 00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1912064254","display_name":"Track 4:  Advanced CI Coordination Ecosystem: Monitoring and Measurement Services","funder_award_id":"2137603","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G203625172","display_name":null,"funder_award_id":"DE--AC05--00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2299875479","display_name":null,"funder_award_id":"2138296","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"},{"id":"https://openalex.org/G2411683797","display_name":null,"funder_award_id":"DEAC05- 00OR22725","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G2888034965","display_name":null,"funder_award_id":"21-38307","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"},{"id":"https://openalex.org/G3059784841","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"},{"id":"https://openalex.org/G3185749182","display_name":null,"funder_award_id":"2138286","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"},{"id":"https://openalex.org/G4006316252","display_name":"Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS)","funder_award_id":"2138259","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4423657506","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G4676224565","display_name":"ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI)","funder_award_id":"2138296","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G509285653","display_name":"Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT)","funder_award_id":"2138307","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6139676266","display_name":null,"funder_award_id":"Contract DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G675320460","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G7186599013","display_name":null,"funder_award_id":"under Contract DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G731264315","display_name":null,"funder_award_id":"21-37603","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8300691027","display_name":"Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI","funder_award_id":"2138286","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G878072758","display_name":null,"funder_award_id":"21-38259","funder_id":"https://openalex.org/F4320309036","funder_display_name":"Purdue University"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320309036","display_name":"Purdue University","ror":"https://ror.org/02dqehb95"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214756272.pdf","grobid_xml":"https://content.openalex.org/works/W7214756272.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W7162029259","https://openalex.org/W7202210674"],"related_works":["https://openalex.org/W7222057358","https://openalex.org/W4320486779","https://openalex.org/W1966233655","https://openalex.org/W4379598951","https://openalex.org/W3113989325","https://openalex.org/W4408189395","https://openalex.org/W98934108","https://openalex.org/W4400538904","https://openalex.org/W2765246581","https://openalex.org/W7211874206"],"abstract_inverted_index":{"The":[0,137],"negatively":[1],"charged":[2],"boron":[3,13],"vacancy":[4,76],"is":[5],"an":[6,133],"optically":[7],"addressable":[8],"spin":[9,49,174],"centre":[10],"in":[11,51,129,176],"hexagonal":[12],"nitride":[14],"(hBN),":[15],"but":[16],"bringing":[17],"two":[18,100],"vacancies":[19],"together":[20],"introduces":[21],"electronic":[22],"interactions":[23],"absent":[24],"from":[25,152],"the":[26,46,57,71,83,121,153],"isolated-defect":[27],"picture.":[28],"Here":[29],"we":[30],"use":[31],"density-functional":[32],"theory":[33],"at":[34,124],"total":[35],"charge":[36],"q":[37],"=":[38],"-2":[39],"to":[40,127],"show":[41],"that":[42,150],"atomic-scale":[43],"placement":[44],"reverses":[45,82],"preferred":[47],"collinear":[48],"alignment":[50,66,92],"monolayer":[52],"hBN.":[53],"Among":[54],"seven":[55],"configurations,":[56],"closest":[58,138],"pair,":[59],"separated":[60],"by":[61,67,77,93,103],"4.3":[62],"angstrom,":[63],"favours":[64,90],"parallel":[65],"27.6":[68],"meV":[69],"within":[70],"semilocal":[72],"approximation.":[73],"Moving":[74],"one":[75],"a":[78,86,142,160,168],"single":[79],"lattice":[80],"vector":[81],"preference,":[84],"and":[85,146,166],"7.5":[87,125],"angstrom":[88,126],"pair":[89,139],"antiparallel":[91,122],"50.7":[94],"meV.":[95],"Numerical":[96],"controls":[97],"change":[98],"these":[99],"reference":[101],"splittings":[102],"less":[104],"than":[105],"1":[106],"meV;":[107],"hybrid-functional":[108],"calculations":[109],"retain":[110],"their":[111,116],"signs":[112],"while":[113],"substantially":[114],"changing":[115],"magnitudes.":[117],"Local":[118],"distortions":[119],"connect":[120],"preference":[123],"changes":[128],"vacancy-state":[130],"hybridization":[131],"along":[132],"intervening":[134],"atomic":[135],"chain.":[136],"instead":[140],"exhibits":[141],"contact-localized":[143],"spin-density":[144],"contrast":[145],"constrained":[147],"angular":[148],"energies":[149],"depart":[151],"bilinear":[154],"Heisenberg":[155],"form.":[156],"These":[157],"results":[158],"identify":[159],"placement-sensitive":[161],"regime":[162],"of":[163],"interacting":[164],"defects":[165],"provide":[167],"microscopic":[169],"foundation":[170],"for":[171],"investigating":[172],"coupled":[173],"centres":[175],"atomically":[177],"thin":[178],"materials.":[179]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-30T00:00:00"}