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- Korzhavyi, Pavel A., 1966-, et al.
(author)
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First-principles calculations of the vacancy formation energy in transition and noble metals
- 1999
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 59:18, s. 11693-11703
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Journal article (peer-reviewed)abstract
- The vacancy formation energy and the vacancy formation volume of the 3d, 4d, and 5d transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-N locally self-consistent Green’s-function method in conjunction with a supercell approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation energy through a transition-metal series and the effects of crystal and magnetic structure are investigated and discussed.
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