Lattice dynamics and elastic properties of lanthanum monopnictides

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dc.citation.epage225en_US
dc.citation.issueNumber5-6en_US
dc.citation.spage221en_US
dc.citation.volumeNumber147en_US
dc.contributor.authorGökoǧlu G.en_US
dc.contributor.authorErkişi, A.en_US
dc.date.accessioned2016-02-08T10:08:20Z
dc.date.available2016-02-08T10:08:20Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractIn this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rock-salt structure (B1 phase), are presented. Calculations were based on plane wave basis sets and pseudopotential methods in the framework of Density Functional Theory (DFT) with generalized gradient approximation. Elastic constants are calculated by tetragonal and orthorhombic distortions on cubic structure. Phonon dispersion spectra was constructed in the linear response approach of the Density Functional Perturbation Theory (DFPT). The complete phonon softening with negative frequencies and large elastic anisotropy were observed for LaN single crystal as a sign of the structural instability. The phonon dispersion curve for LaBi is typical for lanthanum monopnictides and does not show any anomalous physical property. The calculated structural quantities for both LaN and LaBi systems agree well with the available experimental and theoretical data. © 2008 Elsevier Ltd. All rights reserved.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:08:20Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2008en
dc.identifier.doi10.1016/j.ssc.2008.05.013en_US
dc.identifier.issn0038-1098
dc.identifier.urihttp://hdl.handle.net/11693/23055
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.ssc.2008.05.013en_US
dc.source.titleSolid State Communicationsen_US
dc.subjectA. Metalsen_US
dc.subjectD. Elasticityen_US
dc.subjectD. Phononsen_US
dc.subjectAcoustic dispersionen_US
dc.subjectCalculationsen_US
dc.subjectComputational geometryen_US
dc.subjectCrystal latticesen_US
dc.subjectCrystallographyen_US
dc.subjectCubic boron nitrideen_US
dc.subjectDispersion (waves)en_US
dc.subjectDynamical systemsen_US
dc.subjectDynamicsen_US
dc.subjectElastic constantsen_US
dc.subjectError analysisen_US
dc.subjectGradient methodsen_US
dc.subjectLanthanumen_US
dc.subjectLanthanum alloysen_US
dc.subjectLattice constantsen_US
dc.subjectLattice vibrationsen_US
dc.subjectLocal area networksen_US
dc.subjectMechanicsen_US
dc.subjectMolecular orbitalsen_US
dc.subjectPerturbation techniquesen_US
dc.subjectPhononsen_US
dc.subjectPhysical propertiesen_US
dc.subjectProbability density functionen_US
dc.subjectSet theoryen_US
dc.subjectSingle crystalsen_US
dc.subjectSolidsen_US
dc.subjectStrain measurementen_US
dc.subjectStructural propertiesen_US
dc.subjectB1 phaseen_US
dc.subjectCubic structuresen_US
dc.subjectDensity functional perturbation theory (DFPT)en_US
dc.subjectDensity-functional theory (DFT)en_US
dc.subjectElastic anisotropyen_US
dc.subjectElastic propertiesen_US
dc.subjectElsevier (CO)en_US
dc.subjectFirst-principles calculationsen_US
dc.subjectGeneralized gradient (GGA) approximationsen_US
dc.subjectLattice dynamicsen_US
dc.subjectLinear response (LR) approachen_US
dc.subjectMonopnictidesen_US
dc.subjectPhonon dispersionsen_US
dc.subjectPhonon softeningen_US
dc.subjectPlane wave basisen_US
dc.subjectProperty (S)en_US
dc.subjectPseudo-potential methodsen_US
dc.subjectRocksalt (RS) structureen_US
dc.subjectSecond order elastic constantsen_US
dc.subjectStructural instabilitiesen_US
dc.subjectDensity functional theoryen_US
dc.titleLattice dynamics and elastic properties of lanthanum monopnictidesen_US
dc.typeArticleen_US

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