Ab-Initio Total Energy Calculations on the AlBi Compound

Details Ab-Initio Total Energy Calculations on the AlBi Compound Ab-Initio Total Energy Calculations on the AlBi Compound

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..593d&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 593-593 (2007).

Other

Semiconductor Compounds, Inorganic Compounds, Density Functional Theory, Local Density Approximation, Gradient And Other Corrections, Elasticity, Elastic Constants, Thermal Properties Of Crystalline Solids

Scientific paper

We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III-V) in zinc-blende phase by performing ab initio total energy calculations within the local density approximation in Siesta package. Particularly, we have focused on the pressure dependences of the second-order elastic constants (Cij), Debye temperature, and Melting temperature for this compound. Calculations on the other basic properties, such as lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with those of other recent theoretical works, and generally, the good agreements are obtained.

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