000858689 001__ 858689
000858689 005__ 20230426083203.0
000858689 0247_ $$2doi$$a10.1103/PhysRevB.98.195422
000858689 0247_ $$2ISSN$$a0163-1829
000858689 0247_ $$2ISSN$$a0556-2805
000858689 0247_ $$2ISSN$$a1050-2947
000858689 0247_ $$2ISSN$$a1094-1622
000858689 0247_ $$2ISSN$$a1095-3795
000858689 0247_ $$2ISSN$$a1098-0121
000858689 0247_ $$2ISSN$$a1538-4489
000858689 0247_ $$2ISSN$$a1550-235X
000858689 0247_ $$2ISSN$$a2469-9950
000858689 0247_ $$2ISSN$$a2469-9969
000858689 0247_ $$2Handle$$a2128/20980
000858689 0247_ $$2WOS$$aWOS:000450262300003
000858689 037__ $$aFZJ-2018-07534
000858689 082__ $$a530
000858689 1001_ $$0P:(DE-Juel1)131010$$aTsukamoto, Shigeru$$b0$$eCorresponding author$$ufzj
000858689 245__ $$aComplex band structure calculations based on the overbridging boundary matching method without using Green's functions
000858689 260__ $$aWoodbury, NY$$bInst.$$c2018
000858689 3367_ $$2DRIVER$$aarticle
000858689 3367_ $$2DataCite$$aOutput Types/Journal article
000858689 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1545203966_18403
000858689 3367_ $$2BibTeX$$aARTICLE
000858689 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000858689 3367_ $$00$$2EndNote$$aJournal Article
000858689 520__ $$aA complex band structure describes the dispersion relation not only of propagating bulk states but also of evanescent ones, both of which are together referred to as generalized Bloch states and are important for understanding the electronic nature of solid surfaces and interfaces. On the basis of the real-space finite-difference formalism within the framework of the density functional theory, we formulate the Kohn-Sham equation for generalized Bloch wave functions as a generalized eigenvalue problem without using any Green's function matrix. By exploiting the sparseness of the coefficient matrices and using the Sakurai-Sugiura projection method, we efficiently solve the derived eigenvalue problem for the propagating and slowly decaying/growing evanescent waves, which are essential for describing the physics of surface/interface states. The accuracy of the generalized Bloch states and the computational efficiency of the present method in solving the eigenvalue problem obtained are compared with those by other methods using the Green's function matrix. In addition, we propose two computational techniques to be combined with the Sakurai-Sugiura projection method and achieve further improvement in the accuracy and efficiency. Complex band structures are calculated with the present method for single- and multiwall carbon nanotubes, and the interwall hybridization and branch points of evanescent electronic states observed in the imaginary parts of the band structures are also discussed
000858689 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
000858689 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
000858689 542__ $$2Crossref$$i2018-11-15$$uhttps://link.aps.org/licenses/aps-default-license
000858689 588__ $$aDataset connected to CrossRef
000858689 7001_ $$0P:(DE-Juel1)130874$$aOno, Tomoya$$b1
000858689 7001_ $$0P:(DE-Juel1)167592$$aIwase, Shigeru$$b2
000858689 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b3$$ufzj
000858689 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.98.195422$$bAmerican Physical Society (APS)$$d2018-11-15$$n19$$p195422$$tPhysical Review B$$v98$$x2469-9950$$y2018
000858689 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.98.195422$$gVol. 98, no. 19, p. 195422$$n19$$p195422$$tPhysical review / B$$v98$$x2469-9950$$y2018
000858689 8564_ $$uhttps://juser.fz-juelich.de/record/858689/files/PhysRevB.98.195422.pdf$$yOpenAccess
000858689 8564_ $$uhttps://juser.fz-juelich.de/record/858689/files/PhysRevB.98.195422.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000858689 909CO $$ooai:juser.fz-juelich.de:858689$$pdnbdelivery$$pdriver$$pVDB$$popen_access$$popenaire
000858689 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)131010$$aForschungszentrum Jülich$$b0$$kFZJ
000858689 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b3$$kFZJ
000858689 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
000858689 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
000858689 9141_ $$y2018
000858689 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000858689 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search
000858689 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000858689 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bPHYS REV B : 2017
000858689 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000858689 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000858689 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000858689 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5
000858689 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000858689 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC
000858689 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000858689 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000858689 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List
000858689 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
000858689 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
000858689 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
000858689 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x3
000858689 980__ $$ajournal
000858689 980__ $$aVDB
000858689 980__ $$aUNRESTRICTED
000858689 980__ $$aI:(DE-Juel1)IAS-1-20090406
000858689 980__ $$aI:(DE-Juel1)PGI-1-20110106
000858689 980__ $$aI:(DE-82)080009_20140620
000858689 980__ $$aI:(DE-82)080012_20140620
000858689 9801_ $$aFullTexts
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/1361-648X/29/5/053001
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.48.479
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.4997
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.52.465
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.34.8512
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0304-8853(01)00728-4
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.30.4874
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.54.7670
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.94.075310
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.mssp.2014.03.024
000858689 999C5 $$1S. Datta$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511805776$$y1995
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.2267
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.165103
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.66.205319
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.78.035407
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.74.205323
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4998421
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.77.115333
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.83.115108
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0370-1328/89/2/327
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.85.1088
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.83.085412
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/28/39/395501
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.94.1498
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0034-4885/60/12/001
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.50.11355
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.72.1240
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.140.A1133
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.71.1253
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.67.195315
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.44.8017
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.70.195402
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.035450
000858689 999C5 $$1K. Hirose$$2Crossref$$9-- missing cx lookup --$$a10.1142/p370$$y2005
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevE.90.013306
000858689 999C5 $$1S. Iwase$$2Crossref$$oS. Iwase Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC '17 2017$$tProceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC '17$$y2017
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.77.155301
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.97.115450
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0377-0427(03)00565-X
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cam.2009.09.029
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.14495/jsiaml.1.52
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.97.195449
000858689 999C5 $$1Y. Futamura$$2Crossref$$oY. Futamura High Performance Computing for Computational Science - VECPAR 2012 2013$$tHigh Performance Computing for Computational Science - VECPAR 2012$$y2013
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.86.075103
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.79.115112
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.14492/hokmj/1272848031
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.11650/twjm/1500405869
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/s11075-016-0241-5
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.7566/JPSJ.82.094701
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/s11075-015-9987-4
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.apnum.2003.11.010
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevE.91.063305
000858689 999C5 $$1R. Fletcher$$2Crossref$$oR. Fletcher Numerical Analysis 1976$$tNumerical Analysis$$y1976
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/s00607-003-1472-6
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.73.165108
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0034-4885/74/9/096501
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/14/11/304
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.82.205115
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.085115
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.82.5016
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jz100889u
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0370-1328/81/2/311
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.25.605
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.49.5081
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1209/0295-5075/28/5/007
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.269.5226.966
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.laa.2011.03.030
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.5048
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.45.566
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.1993
000858689 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0927-0256(98)00074-3