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The structure and transport properties of liquid metals.
Date
1985
Author
Khajil, Tayel Mohammed Ali
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https://hdl.handle.net/11511/3559
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Graduate School of Natural and Applied Sciences, Thesis
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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, ...
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T. M. A. Khajil, “The structure and transport properties of liquid metals.,” Middle East Technical University, 1985.