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Structural, electronic, and magnetic properties of tungsten oxycarbides WC 1– x O x and WO 3– x C x from first principles calculations
Author(s) -
Suetin Dmitrii V.,
Shein Igor R.,
Ivanovskii Alexander L.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147129
Subject(s) - magnetism , electronic structure , materials science , tungsten , ab initio , ab initio quantum chemistry methods , solid solution , lattice constant , stoichiometry , plane wave , magnetic moment , density functional theory , crystallography , condensed matter physics , chemistry , computational chemistry , physics , metallurgy , diffraction , molecule , organic chemistry , optics
Ab initio total energy calculations using the full‐potential linearized augmented plane wave method (FP‐LAPW) with the generalized gradient approximation (GGA) for the exchange‐correlation potential have been performed to predict the structural, cohesive, electronic, and magnetic properties for tungsten oxycarbides. Two possible stoichiometries have been considered: WC 1– x O x , formed by partial substitution of oxygen atoms for carbon in hexagonal WC, and WO 3– x C x , which appear in the carburization process of WO 3 . The optimized lattice parameters, theoretical density, cohesive energies, as well as electronic densities of states have been obtained and analyzed for the first time. We have found that these two systems differ substantially: WC 1– x O x behave as d metals, whereas WO 3– x C x behave as sp metals. The unexpected d 0 ‐magnetism due to the C 2p ↓↑ spin splitting for some WO 3– x C x solid solutions (SSs) was predicted. The chemical composition and O/C atomic ordering type are two main factors responsible for the properties of these materials.