Ab initio Determination of Structural and Dynamical Properties of Mg2Sn

Details Ab initio Determination of Structural and Dynamical Properties of Mg2Sn Ab initio Determination of Structural and Dynamical Properties of Mg2Sn

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..247d&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 247-248 (2007).

Other

Phonon States And Bands, Normal Modes, And Phonon Dispersion, Density Functional Theory, Local Density Approximation, Gradient And Other Corrections, Semiconductor Compounds, Ii-Vi Semiconductors, Metals, Semimetals, And Alloys

Scientific paper

We have studied structural and dynamical properties of Mg2Sn by employing an ab-initio pseudopotential method and a linear response scheme, within the generalised gradient approximation. The calculated lattice constant, bulk modulus and pressure derivative of bulk modulus are in agreement with previous ab-initio calculations and available experimental results. The calculated phonon spectra are in good agreement with inelastic neutron scattering measurements along the main symmetry directions.

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