001020565 001__ 1020565
001020565 005__ 20250204113747.0
001020565 0247_ $$2doi$$a10.1088/2516-1075/ad1614
001020565 0247_ $$2datacite_doi$$a10.34734/FZJ-2024-00260
001020565 0247_ $$2WOS$$aWOS:001136650200001
001020565 037__ $$aFZJ-2024-00260
001020565 082__ $$a621.3
001020565 1001_ $$0P:(DE-Juel1)168369$$aGerhorst, Christian-Roman$$b0$$eCorresponding author
001020565 245__ $$aPhonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *
001020565 260__ $$aPhiladelphia, PA$$bIOP Publishing Ltd.$$c2024
001020565 3367_ $$2DRIVER$$aarticle
001020565 3367_ $$2DataCite$$aOutput Types/Journal article
001020565 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1704800163_22390
001020565 3367_ $$2BibTeX$$aARTICLE
001020565 3367_ $$2ORCID$$aJOURNAL_ARTICLE
001020565 3367_ $$00$$2EndNote$$aJournal Article
001020565 520__ $$aPhonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory provides a state-of-the-art computational approach to lattice vibrations from first-principles. We present a successful software implementation for calculating phonons in the harmonic approximation, employing density-functional perturbation theory within the framework of the full-potential linearized augmented plane-wave method as implemented in the electronic structure package FLEUR. The implementation, which involves the Sternheimer equation for the linear response of the wave function, charge density, and potential with respect to infinitesimal atomic displacements, as well as the setup of the dynamical matrix, is presented and the specifics due to the muffin-tin sphere centered linearized augmented plane-wavebasis-set and the all-electron nature are discussed. As a test, we calculate the phonon dispersion of several solids including an insulator, a semiconductor as well as several metals. The latter arecomprised of magnetic, simple, and transition metals. The results are validated on the basis of phonon dispersions calculated using the finite displacement approach in conjunction with theFLEUR code and the phonopy package, as well as by some experimental results. An excellent agreement is obtained.
001020565 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
001020565 536__ $$0G:(EU-Grant)824143$$aMaX - MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design (824143)$$c824143$$fH2020-INFRAEDI-2018-1$$x1
001020565 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
001020565 7001_ $$0P:(DE-Juel1)179223$$aNeukirchen, Alexander$$b1$$eCorresponding author
001020565 7001_ $$0P:(DE-Juel1)142036$$aKlüppelberg, Daniel A$$b2
001020565 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, Gustav$$b3
001020565 7001_ $$0P:(DE-Juel1)172896$$aBetzinger, Markus$$b4
001020565 7001_ $$0P:(DE-Juel1)141860$$aMichalicek, Gregor$$b5
001020565 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b6
001020565 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b7
001020565 773__ $$0PERI:(DE-600)2953581-5$$a10.1088/2516-1075/ad1614$$gVol. 6, no. 1, p. 017001 -$$n1$$p017001 -$$tElectronic structure$$v6$$x2516-1075$$y2024
001020565 8564_ $$uhttps://juser.fz-juelich.de/record/1020565/files/Gerhorst_2024_Electron._Struct._6_017001.pdf$$yOpenAccess
001020565 8564_ $$uhttps://juser.fz-juelich.de/record/1020565/files/Gerhorst_2024_Electron._Struct._6_017001.gif?subformat=icon$$xicon$$yOpenAccess
001020565 8564_ $$uhttps://juser.fz-juelich.de/record/1020565/files/Gerhorst_2024_Electron._Struct._6_017001.jpg?subformat=icon-1440$$xicon-1440$$yOpenAccess
001020565 8564_ $$uhttps://juser.fz-juelich.de/record/1020565/files/Gerhorst_2024_Electron._Struct._6_017001.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
001020565 8564_ $$uhttps://juser.fz-juelich.de/record/1020565/files/Gerhorst_2024_Electron._Struct._6_017001.jpg?subformat=icon-640$$xicon-640$$yOpenAccess
001020565 8767_ $$d2024-01-18$$eHybrid-OA$$jPublish and Read
001020565 909CO $$ooai:juser.fz-juelich.de:1020565$$pdnbdelivery$$popenCost$$pec_fundedresources$$pVDB$$pdriver$$popen_access$$popenaire
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)168369$$aForschungszentrum Jülich$$b0$$kFZJ
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)179223$$aForschungszentrum Jülich$$b1$$kFZJ
001020565 9101_ $$0I:(DE-HGF)0$$6P:(DE-Juel1)179223$$a Physics Department, RWTH-Aachen University, 52062 Aachen, Germany$$b1
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130545$$aForschungszentrum Jülich$$b3$$kFZJ
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)141860$$aForschungszentrum Jülich$$b5$$kFZJ
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)131042$$aForschungszentrum Jülich$$b6$$kFZJ
001020565 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b7$$kFZJ
001020565 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
001020565 9141_ $$y2024
001020565 915pc $$0PC:(DE-HGF)0000$$2APC$$aAPC keys set
001020565 915pc $$0PC:(DE-HGF)0001$$2APC$$aLocal Funding
001020565 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
001020565 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
001020565 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bELECTRON STRUCT : 2022$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)0112$$2StatID$$aWoS$$bEmerging Sources Citation Index$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2024-12-18
001020565 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2024-12-18
001020565 920__ $$lyes
001020565 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
001020565 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
001020565 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
001020565 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x3
001020565 9801_ $$aFullTexts
001020565 980__ $$ajournal
001020565 980__ $$aVDB
001020565 980__ $$aUNRESTRICTED
001020565 980__ $$aI:(DE-Juel1)IAS-1-20090406
001020565 980__ $$aI:(DE-Juel1)PGI-1-20110106
001020565 980__ $$aI:(DE-82)080009_20140620
001020565 980__ $$aI:(DE-82)080012_20140620
001020565 980__ $$aAPC