%0 Journal Article
%A Lawson Daku, Latévi Max
%A Hagemann, Hans
%T First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydride Ca2RuH6
%J Physical Review B
%@ 1098-0121
%V 76
%N 1
%P 14118
%D 2007
%U http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000076000001014118000001&idtype=cvips&gifs=Yes
%R 10.1103/PhysRevB.76.014118
%U http://archive-ouverte.unige.ch/unige:3191
%X The influence of pressure on the structural and vibrational properties of a2RuH6has been investigated using periodic density functional theory calculations performed at the local density approximation (LDA) and generalized gradient approximation (GGA) levels. At ambient pressure, the calculated structure and vibrational frequencies are in satisfactory agreement with experimental data. The calculated em>P-Vcurves could be fitted with the Vinet equation of state, yielding em>B0=67.6and em>B0=58.5 Â GPaat the LDA and GGA levels, respectively, and em>B0â²=4.0at both theoretical levels. The unit cell parameter is found to decrease faster with increasing pressure than the RuâH bond length. The calculated pressure dependence of the vibrational frequencies agrees well with experiment for em>Î½5(T2g)but not for em>Î½9(A1g)