Session Q40: Metals: Nanoparticles, Compounds and Thermodynamics
11:15 AM–2:03 PM, Wednesday, March 12, 2008
Morial Convention Center Room: 232
Sponsoring Unit:
DCMP
Chair: William H. Butler, University of Alabama
Abstract ID: BAPS.2008.MAR.Q40.9
Abstract: Q40.00009 : Ab initio thermodynamics of LaB$_{6}$ and CeB$_{6}$
12:51 PM–1:03 PM
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Abstract 
Authors:
Tanju Gurel
(Abant Izzet Baysal University)
Resul Eryigit
(Abant Izzet Baysal University)
We have investigated the phonon and thermodynamical properties of rare-earth hexaborides RB$_{6}$ (R=La and Ce) on the basis of first-principles pseudopotential plane wave method together with the quasiharmonic phonon calculations. The phonon dispersion relations which are calculated in the linear response framework and the temperature dependent lattice constant, bulk modulus and the volume expansion coefficients which are calculated in the quasiharmonic approximation are in good agreement with the experimental data. We calculate the low temperature constant volume specific heat due to phonon and electronic degrees of freedom and extract the Kondo contribution to specific heat of CeB$_{6}$.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2008.MAR.Q40.9