The structure and transport properties of liquid metals.

1985
Khajil, Tayel Mohammed Ali

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The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys have been investigated by full potential linearized augmented plane wave (FP-LAPW) method based on DFT The total energies and electronic band structures of these compounds have been calculated for different approximations of exchange-correlation energy. The comparative study has showed that the PW-GGA is the best one to produce the measured structural quantities of the compounds. such as the lattice constant, bulk modulus, ...
Citation Formats
T. M. A. Khajil, “The structure and transport properties of liquid metals.,” Middle East Technical University, 1985.