000154950 001__ 154950
000154950 005__ 20230217124353.0
000154950 0247_ $$2doi$$a10.1103/PhysRevE.90.013306
000154950 0247_ $$2ISSN$$a1095-3787
000154950 0247_ $$2ISSN$$a1063-651X
000154950 0247_ $$2ISSN$$a1550-2376
000154950 0247_ $$2ISSN$$a1539-3755
000154950 0247_ $$2Handle$$a2128/7845
000154950 0247_ $$2WOS$$aWOS:000339565200010
000154950 037__ $$aFZJ-2014-04160
000154950 082__ $$a530
000154950 1001_ $$0P:(DE-Juel1)131010$$aTsukamoto, Shigeru$$b0$$eCorresponding Author$$ufzj
000154950 245__ $$aReal-space finite-difference calculation method of generalized Bloch wave functions and complex band structures with reduced computational cost
000154950 260__ $$aCollege Park, Md.$$bAPS$$c2014
000154950 264_1 $$2Crossref$$3online$$bAmerican Physical Society (APS)$$c2014-07-18
000154950 264_1 $$2Crossref$$3print$$bAmerican Physical Society (APS)$$c2014-07-01
000154950 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s154950
000154950 3367_ $$2DataCite$$aOutput Types/Journal article
000154950 3367_ $$00$$2EndNote$$aJournal Article
000154950 3367_ $$2BibTeX$$aARTICLE
000154950 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000154950 3367_ $$2DRIVER$$aarticle
000154950 520__ $$aGeneralized Bloch wave functions of bulk structures, which are composed of not only propagating waves but also decaying and growing evanescent waves, are known to be essential for defining the open boundary conditions in the calculations of the electronic surface states and scattering wave functions of surface and junction structures. Electronic complex band structures being derived from the generalized Bloch wave functions are also essential for studying bound states of the surface and junction structures, which do not appear in conventional band structures. We present a novel calculation method to obtain the generalized Bloch wave functions of periodic bulk structures by solving a generalized eigenvalue problem, whose dimension is drastically reduced in comparison with the conventional generalized eigenvalue problem derived by Fujimoto and Hirose [Phys. Rev. B 67, 195315 (2003)]. The generalized eigenvalue problem derived in this work is even mathematically equivalent to the conventional one, and, thus, we reduce computational cost for solving the eigenvalue problem considerably without any approximation and losing the strictness of the formulations. To exhibit the performance of the present method, we demonstrate practical calculations of electronic complex band structures and electron transport properties of Al and Cu nanoscale systems. Moreover, employing atom-structured electrodes and jellium-approximated ones for both of the Al and Si monatomic chains, we investigate how much the electron transport properties are unphysically affected by the jellium parts.
000154950 536__ $$0G:(DE-HGF)POF2-422$$a422 - Spin-based and quantum information (POF2-422)$$cPOF2-422$$fPOF II$$x0
000154950 542__ $$2Crossref$$i2014-07-18$$uhttp://link.aps.org/licenses/aps-default-license
000154950 588__ $$aDataset connected to CrossRef, juser.fz-juelich.de
000154950 7001_ $$0P:(DE-HGF)0$$aHirose, Kikuji$$b1
000154950 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
000154950 77318 $$2Crossref$$3journal-article$$a10.1103/physreve.90.013306$$bAmerican Physical Society (APS)$$d2014-07-18$$n1$$p013306$$tPhysical Review E$$v90$$x1539-3755$$y2014
000154950 773__ $$0PERI:(DE-600)2844562-4$$a10.1103/PhysRevE.90.013306$$gVol. 90, no. 1, p. 013306$$n1$$p013306$$tPhysical review / E$$v90$$x1539-3755$$y2014
000154950 8564_ $$uhttps://juser.fz-juelich.de/record/154950/files/FZJ-2014-04160.pdf$$yOpenAccess
000154950 8564_ $$uhttps://juser.fz-juelich.de/record/154950/files/FZJ-2014-04160.jpg?subformat=icon-144$$xicon-144$$yOpenAccess
000154950 8564_ $$uhttps://juser.fz-juelich.de/record/154950/files/FZJ-2014-04160.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
000154950 8564_ $$uhttps://juser.fz-juelich.de/record/154950/files/FZJ-2014-04160.jpg?subformat=icon-640$$xicon-640$$yOpenAccess
000154950 909CO $$ooai:juser.fz-juelich.de:154950$$pdnbdelivery$$pVDB$$pdriver$$popen_access$$popenaire
000154950 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)131010$$aForschungszentrum Jülich GmbH$$b0$$kFZJ
000154950 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich GmbH$$b2$$kFZJ
000154950 9132_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$aDE-HGF$$bForschungsbereich Energie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
000154950 9132_ $$0G:(DE-HGF)POF3-143$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$aDE-HGF$$bForschungsbereich Energie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Configuration-Based Phenomena$$x1
000154950 9131_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen zukünftiger Informationstechnologien$$vSpin-based and quantum information$$x0
000154950 9141_ $$y2014
000154950 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000154950 915__ $$0StatID:(DE-HGF)0010$$2StatID$$aJCR/ISI refereed
000154950 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000154950 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000154950 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000154950 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000154950 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000154950 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000154950 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000154950 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000154950 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000154950 915__ $$0StatID:(DE-HGF)1020$$2StatID$$aDBCoverage$$bCurrent Contents - Social and Behavioral Sciences
000154950 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
000154950 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
000154950 980__ $$ajournal
000154950 980__ $$aVDB
000154950 980__ $$aUNRESTRICTED
000154950 980__ $$aFullTexts
000154950 980__ $$aI:(DE-Juel1)IAS-1-20090406
000154950 980__ $$aI:(DE-Juel1)PGI-1-20110106
000154950 9801_ $$aFullTexts
000154950 981__ $$aI:(DE-Juel1)PGI-1-20110106
000154950 999C5 $$1Y. V. Nazarov$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511626906$$y2009
000154950 999C5 $$1S. M. Lindsay$$2Crossref$$oS. M. Lindsay Introduction to Nanoscience 2009$$tIntroduction to Nanoscience$$y2009
000154950 999C5 $$1M. Di Ventra$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511755606$$y2008
000154950 999C5 $$1S. Datta$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511805776$$y1995
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.165401
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.11936
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.63.245407
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0301-0104(02)00446-9
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/22/25/253202
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1143/JPSJ.74.1079
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.69.245412
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.51.5278
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/23/39/394203
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.73.195118
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.70.195402
000154950 999C5 $$1K. Hirose$$2Crossref$$9-- missing cx lookup --$$a10.1142/p370$$y2005
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevE.82.056706
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.67.195315
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.115443
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.64.121402
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.52.5335
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.67.115404
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.50.11355
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.72.1240
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.140.A1133
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000154950 999C5 $$1N. D. Lang$$2Crossref$$oN. D. Lang Solid State Physics 1973$$tSolid State Physics$$y1973
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.3.1215
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0038-1098(69)90467-0
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.85.245435
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.apsusc.2011.05.082
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.3554420
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/19/36/365201
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cpc.2010.07.032
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.81.115404
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.53.11091
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.86.195406
000154950 999C5 $$1W. H. Press$$2Crossref$$oW. H. Press Numerical Recipes: The Art of Scientific Computing 2007$$tNumerical Recipes: The Art of Scientific Computing$$y2007
000154950 999C5 $$1A. K. Cline$$2Crossref$$oA. K. Cline Handbook of Linear Algebra, Discrete Mathematics and Its Applications 2006$$tHandbook of Linear Algebra, Discrete Mathematics and Its Applications$$y2006
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/BF02163027
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.34.8512
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.38.2021
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.58.1620
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.13251
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.59.2267
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.83.155114
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.165103
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0010-4655(96)00017-3
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0377-0427(03)00565-X
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.085115
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0927-0256(98)00074-3
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.1993
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0038-1098(90)90686-6
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.48.1425
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.5048
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.31.6207
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.6851
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.56.14956
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1143/JJAP.38.3805
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.53.1022
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.48.14721
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.73.045428
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.035459
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.70.033403
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.91.146801
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.81.2990
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.69.045401
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.62.8430
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/20/04/045225
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.56.R4351
000154950 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.075419