Open AccessFirst-principles spin-polarized calculations on the reduced and reconstructedTiO 2
Author(s) -
Philip J. D. Lindan,
N. M. Harrison,
M. J. Gillan,
J. A. White
Publication year - 1997
Publication title -
physical review. b, condensed matter
Language(s) - English
Resource type - Journals
eISSN - 1095-3795
pISSN - 0163-1829
DOI - 10.1103/physrevb.55.15919
Subject(s) - pseudopotential , oxygen , density functional theory , atomic orbital , physics , spin (aerodynamics) , spin polarization , stoichiometry , atomic physics , electron , polarization (electrochemistry) , electronic structure , materials science , condensed matter physics , chemistry , thermodynamics , quantum mechanics
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