Lattice vibrations and structural instability in Cesium near the cubic to tetragonal transition

Details Lattice vibrations and structural instability in Cesium near the cubic to tetragonal transition Lattice vibrations and structural instability in Cesium near the cubic to tetragonal transition

2000-09-19

arxiv.org/abs/cond-mat/0009271v1

J. Phys.: Condensed Matter 12 (2000) 8973-8982

Physics

Condensed Matter

Materials Science

12 pages, 5 figures

Scientific paper

10.1088/0953-8984/12/42/304

Under pressure cesium undergoes a transition from a high-pressure fcc phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice vibrations in the fcc phase and seek a possible dynamical instability of the lattice, the phonon spectra of fcc-Cs at volumes near the III-IV transition are calculated using Savrasov's density functional linear-response LMTO method. Compared with quasiharmonic model calculations including non-central interatomic forces up to second neighbours, at the volume $V/V_0= 0.44$ ($V_0$ is the experimental volume of bcc-Cs with $a_0$=6.048{\AA}), the linear-response calculations show soft intermediate wavelength $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons. Similar softening is also observed for short wavelength $L[\xi\xi\xi]$ and $L[00\xi]$ phonons and intermediate wavelength $L[\xi\xi\xi]$ phonons. The Born-von K\'{a}rm\'{a}n analysis of dispersion curves indicates that the interplanar force constants exhibit oscillating behaviours against plane spacing $n$ and the large softening of intermediate wavelength $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons results from a negative (110)-interplanar force-constant $\Phi_{n=2}$. The frequencies of the $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons with $\xi$ around 1/3 become imaginary and the fcc structure becomes dynamically unstable for volumes below $0.41V_0$. It is suggested that superstructures corresponding to the $\mathbf{q}{\neq}0$ soft mode should be present as a precursor of tetragonal Cs-IV structure.

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