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- W2017654675 abstract "Lattice constants, total energies and densities of state of technetium(Tc) and rhenium(Re) with different crystalline structures were calculated with the GGA+PBE function, ultra-soft pseudo-potential and plane wave method in first-principles. The results were compared with those of projector augmented wave(PAW) method in first-principles and experimental data. The lattice stability results prove that HCP phase is the most stable phase, which agrees well with those of PAW method in first-principles and CALPHAD method. Further analyses of densities of state also give the same result of lattice stability for HCP-, FCC-, BCC-Tc and Re. Analyses of atomic populations show that the lattice stability of technetium and rhenium is probably related to the electrons in p and d state." @default.
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- W2017654675 date "2009-12-01" @default.
- W2017654675 modified "2023-09-23" @default.
- W2017654675 title "First-principles calculations of lattice stability of technetium and rhenium" @default.
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- W2017654675 doi "https://doi.org/10.1016/s1003-6326(10)60151-3" @default.
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