000866085 001__ 866085
000866085 005__ 20240712084530.0
000866085 0247_ $$2doi$$a10.1103/PhysRevB.100.155147
000866085 0247_ $$2ISSN$$a0163-1829
000866085 0247_ $$2ISSN$$a0556-2805
000866085 0247_ $$2ISSN$$a1050-2947
000866085 0247_ $$2ISSN$$a1094-1622
000866085 0247_ $$2ISSN$$a1095-3795
000866085 0247_ $$2ISSN$$a1098-0121
000866085 0247_ $$2ISSN$$a1538-4489
000866085 0247_ $$2ISSN$$a1550-235X
000866085 0247_ $$2ISSN$$a2469-9950
000866085 0247_ $$2ISSN$$a2469-9969
000866085 0247_ $$2Handle$$a2128/23188
000866085 0247_ $$2WOS$$aWOS:000493516900001
000866085 0247_ $$2altmetric$$aaltmetric:69693402
000866085 037__ $$aFZJ-2019-05312
000866085 082__ $$a530
000866085 1001_ $$0P:(DE-Juel1)145750$$aAguilera, Irene$$b0$$eCorresponding author$$ufzj
000866085 245__ $$aMany-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi 2 Se 3 family
000866085 260__ $$aWoodbury, NY$$bInst.$$c2019
000866085 3367_ $$2DRIVER$$aarticle
000866085 3367_ $$2DataCite$$aOutput Types/Journal article
000866085 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1600087495_30204
000866085 3367_ $$2BibTeX$$aARTICLE
000866085 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000866085 3367_ $$00$$2EndNote$$aJournal Article
000866085 520__ $$aWe generate many-body corrected tight-binding Hamiltonians for topological insulators of the Bi2Se3 family. To this end, we use ab initio calculated parameters extracted from GW calculations, thus capturing many-body exchange and correlation effects, in contrast to previous tight-binding models. We investigate the effect of many-body renormalizations on the electronic structure of bulk and surface states of semi-infinite systems as well as thin films of these materials. It is shown that the GW self-energy correction brings about profound changes not only in the band-gap values but also in the band dispersion around the inverted gaps with respect to standard density-functional theory (DFT). These changes substantially improve the agreement with experiment. We discuss the strong renormalization effect as being a result of the characteristic overestimation of inverted gaps by standard approximations of DFT (opposite to the underestimation of gaps in topologically trivial materials). In particular, we analyze the consequences that these renormalizations have on the dispersions of the topological surface states and on the surface resonances. For reference, the tight-binding Hamiltonians are provided in the Supplemental Material [30].
000866085 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
000866085 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
000866085 536__ $$0G:(DE-Juel1)jiff13_20131101$$aMagnetic Anisotropy of Metallic Layered Systems and Nanostructures (jiff13_20131101)$$cjiff13_20131101$$fMagnetic Anisotropy of Metallic Layered Systems and Nanostructures$$x2
000866085 542__ $$2Crossref$$i2019-10-30$$uhttps://link.aps.org/licenses/aps-default-license
000866085 588__ $$aDataset connected to CrossRef
000866085 7001_ $$0P:(DE-Juel1)130644$$aFriedrich, Christoph$$b1
000866085 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2
000866085 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.100.155147$$bAmerican Physical Society (APS)$$d2019-10-30$$n15$$p155147$$tPhysical Review B$$v100$$x2469-9950$$y2019
000866085 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.100.155147$$gVol. 100, no. 15, p. 155147$$n15$$p155147$$tPhysical review / B$$v100$$x2469-9950$$y2019
000866085 8564_ $$uhttps://juser.fz-juelich.de/record/866085/files/PhysRevB.100.155147.pdf$$yOpenAccess
000866085 8564_ $$uhttps://juser.fz-juelich.de/record/866085/files/PhysRevB.100.155147.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000866085 909CO $$ooai:juser.fz-juelich.de:866085$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
000866085 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)145750$$aForschungszentrum Jülich$$b0$$kFZJ
000866085 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130644$$aForschungszentrum Jülich$$b1$$kFZJ
000866085 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b2$$kFZJ
000866085 9131_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
000866085 9131_ $$0G:(DE-HGF)POF3-143$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Configuration-Based Phenomena$$x1
000866085 9141_ $$y2019
000866085 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000866085 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search
000866085 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000866085 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bPHYS REV B : 2017
000866085 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000866085 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000866085 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000866085 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5
000866085 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000866085 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC
000866085 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000866085 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000866085 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List
000866085 920__ $$lyes
000866085 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
000866085 9201_ $$0I:(DE-Juel1)IEK-5-20101013$$kIEK-5$$lPhotovoltaik$$x1
000866085 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x2
000866085 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x3
000866085 9801_ $$aFullTexts
000866085 980__ $$ajournal
000866085 980__ $$aVDB
000866085 980__ $$aI:(DE-Juel1)IAS-1-20090406
000866085 980__ $$aI:(DE-Juel1)IEK-5-20101013
000866085 980__ $$aI:(DE-Juel1)PGI-1-20110106
000866085 980__ $$aI:(DE-82)080009_20140620
000866085 980__ $$aUNRESTRICTED
000866085 981__ $$aI:(DE-Juel1)IMD-3-20101013
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nphys1270
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.5048
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.140.A1133
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.139.A796
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.82.245203
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.85.161101
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.87.121111
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.045206
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.165135
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.165136
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1134/S0021364013200125
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.90.075105
000866085 999C5 $$1I. Aguilera$$2Crossref$$oI. Aguilera Topological Insulators: Fundamentals and Perspectives 2015$$tTopological Insulators: Fundamentals and Perspectives$$y2015
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.91.245123
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.92.201404
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.93.205442
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.95.115401
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.114.066802
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/ncomms13143
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cpc.2007.11.016
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.245120
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.112.016802
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.114.236805
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.110.216401
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.3390/ma10070810
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/ncomms2162
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.97.205113
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.71.022508
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4979596
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.98.115132
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.041109
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.224202
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.91.125129
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.98.235110
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/ncomms1131
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.98.035106
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.93.155206
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.114.186401
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.96.235202
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.96.121111
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.86.235106
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jp300079d
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4789353
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.84.1419
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.81.125102
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/ic9812858
000866085 999C5 $$1R. W. G. Wyckoff$$2Crossref$$oR. W. G. Wyckoff Crystal Structures 2 1964$$tCrystal Structures 2$$y1964
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1107/S0567740874004729
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.97.075147
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.464304
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jpclett.5b01586
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.3938/jkps.69.1683
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.085144
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.17815/jlsrf-4-121-1
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.28.4397
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0305-4608/14/5/016
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cpc.2017.09.033
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.035109
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevMaterials.2.024202
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1189924
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/srep27483
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/pssb.2220630116
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.94.201410
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.92.115150
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.105.076801
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.075121
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0268-1242/31/9/095010
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/s41598-017-07211-x
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.84.1232
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nphys1274
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/ncomms4841
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/pssr.201206458
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/1367-2630/17/12/123011
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/acsnano.8b03414
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1173034
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.95.125405
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.88.165129
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/srep13213
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.93.155426
000866085 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.245105