Lattice dynamics and elastic properties of lanthanum monopnictides
Date
2008Source Title
Solid State Communications
Print ISSN
0038-1098
Volume
147
Issue
5-6
Pages
221 - 225
Language
English
Type
ArticleItem 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. MetalsD. 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/11693/23055Published Version (Please cite this version)
http://dx.doi.org/10.1016/j.ssc.2008.05.013Collections
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