Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchange
نویسندگان
چکیده
منابع مشابه
Self-interaction corrected electronic structure of Ti4O7, TiO2 and Ti2O3
We have studied three titanium oxides, rutile TiO2, Ti2O3, and Magnéli phase Ti4O7, using density functional theory with self-interaction corrections. We found that the ground state of the low temperature (T < 142 K) phase (or LT phase) of Ti4O7 is a new semiconducting state with antiferromagnetic coupling between two sublattices, while the high temperature (room temperature) phase (or HT phase...
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ژورنال
عنوان ژورنال: Chemical Communications
سال: 2015
ISSN: 1359-7345,1364-548X
DOI: 10.1039/c4cc10427g