Open AccessThe division of iron's core and valence states under high pressures via first-principles calculation
Author(s) -
Sun Bo,
Shaojun Liu,
Zhu Wen-Jun
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.6589
Subject(s) - valence (chemistry) , atomic physics , wave function , materials science , atom (system on chip) , spin states , physics , molecular physics , condensed matter physics , computational physics , quantum mechanics , computer science , embedded system
We performed first-principles calculation for the body-centered cubic iron based on density-function theory, employing the pseudopotentionals and plane-wave method. We set the computational precision of the energy of one atom to 0.01 eV and make the spin-polarized total-energy calculation. The calculated results show that the 3p state should be treated as valence state when pressure is higher than 140 GPa, while the contribution to the total energy due to the dispersion of 3s state can be ignored for the whole range of earth's core condition.