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000011953 084__ $$2WoS$$aPhysics, Condensed Matter
000011953 1001_ $$0P:(DE-HGF)0$$aWdowik, U.D.$$b0
000011953 245__ $$aLattice dynamics of rhenium trioxide from the quasiharmonic approximation
000011953 260__ $$aCollege Park, Md.$$bAPS$$c2010
000011953 300__ $$a104301
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000011953 440_0 $$04919$$aPhysical Review B$$v82$$x1098-0121$$y10
000011953 500__ $$aInterdisciplinary Modeling Center ICM, Warsaw University, Poland is acknowledged for providing the computer facilities to support part of the present calculations under Grant No. G28-12.
000011953 520__ $$aThe quasiharmonic theory is applied to study the lattice dynamics and thermal properties of rhenium trioxide, a material exhibiting the negative thermal-expansion phenomenon. Phonons are calculated at several external pressures. The pressure dependence of the M, R, and zone-center phonon modes is analyzed. Relying on the Gruneisen formalism an influence of temperature on the M phonon mode is investigated. The calculated free energy of the system provides predictions for the temperature dependence of such quantities as equilibrium volume and crystal thermal expansivity. The mean-squared vibrations of rhenium-trioxide atoms are investigated versus temperature and pressure. Results of the calculations indicate a softening of the M and R phonons with pressure and a large negative Gruneisen constants for these modes. A decrease in the crystal volume is observed up to 170 K. The thermal-expansion coefficient shows a minimum in the vicinity of 100 K which corresponds to a minimum of the anisotropy in the oxygen thermal vibrations perpendicular to the Re-O bond and along the bond. Anisotropy in the oxygen Debye-Waller factors follows from the anisotropy of the force constants at the oxygen site. Inelastic neutron-scattering measurements performed at room temperature are reported together with the generalized phonon densities of states. A comparison between present calculations and the experimental data as well as other theoretical studies is provided.
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000011953 7001_ $$0P:(DE-HGF)0$$aParlinski, K.$$b1
000011953 7001_ $$0P:(DE-Juel1)VDB34442$$aChatterji, T.$$b2$$uFZJ
000011953 7001_ $$0P:(DE-HGF)0$$aRols, S.$$b3
000011953 7001_ $$0P:(DE-HGF)0$$aSchober, H.$$b4
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000011953 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.82.104301
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