Ab initio Determination of Structural and Dynamical Properties of Mg2Sn

Ab initio Determination of Structural and Dynamical Properties of Mg2Sn

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 previ...

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Veröffentlicht in:AIP conference proceedings 2007-01, Vol.899 (1), p.247-248
Hauptverfasser: Duman, S, Tutuncu, H M, Bagci, S, Srivastava, G P
Format: Artikel
Sprache:eng
Schlagworte:
APPROXIMATIONS
CRYSTAL STRUCTURE
INELASTIC SCATTERING
LATTICE PARAMETERS
MAGNESIUM ALLOYS
MATERIALS SCIENCE
NEUTRON DIFFRACTION
NEUTRON REACTIONS
PHONONS
POTENTIALS
SEMICONDUCTOR MATERIALS
SYMMETRY
TIN ALLOYS
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Beschreibung
Zusammenfassung: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.2733129