Combined use of structural databases, density functional calculations and continuous shape measures: application to four-coordinate transition metal compounds
نویسندگان
چکیده
منابع مشابه
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
We compare the accuracy of conventional semilocal density functional theory DFT , the DFT+U method, and the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou et al. Phys. Rev. B 70, 235121 2004...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2007
ISSN: 0108-7673
DOI: 10.1107/s0108767307098455