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      Lattice dynamics and elastic properties of lanthanum monopnictides

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      Author(s)
      Gökoǧlu G.
      Erkişi, A.
      Date
      2008
      Source Title
      Solid State Communications
      Print ISSN
      0038-1098
      Volume
      147
      Issue
      5-6
      Pages
      221 - 225
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      In 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.
      Keywords
      A. Metals
      D. Elasticity
      D. Phonons
      Acoustic dispersion
      Calculations
      Computational geometry
      Crystal lattices
      Crystallography
      Cubic boron nitride
      Dispersion (waves)
      Dynamical systems
      Dynamics
      Elastic constants
      Error analysis
      Gradient methods
      Lanthanum
      Lanthanum alloys
      Lattice constants
      Lattice vibrations
      Local area networks
      Mechanics
      Molecular orbitals
      Perturbation techniques
      Phonons
      Physical properties
      Probability density function
      Set theory
      Single crystals
      Solids
      Strain measurement
      Structural properties
      B1 phase
      Cubic structures
      Density functional perturbation theory (DFPT)
      Density-functional theory (DFT)
      Elastic anisotropy
      Elastic properties
      Elsevier (CO)
      First-principles calculations
      Generalized gradient (GGA) approximations
      Lattice dynamics
      Linear response (LR) approach
      Monopnictides
      Phonon dispersions
      Phonon softening
      Plane wave basis
      Property (S)
      Pseudo-potential methods
      Rocksalt (RS) structure
      Second order elastic constants
      Structural instabilities
      Density functional theory
      Permalink
      http://hdl.handle.net/11693/23055
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.ssc.2008.05.013
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      • Department of Physics 2550
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