Open AccessElectronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC‐LSDA and EELS Study of UO 2 and NiO
Author(s) -
Dudarev S. L.,
Botton G. A.,
Savrasov S. Y.,
Szotek Z.,
Temmerman W. M.,
Sutton A. P.
Publication year - 1998
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
eISSN - 1521-396X
pISSN - 0031-8965
DOI - 10.1002/(sici)1521-396x(199803)166:1<429::aid-pssa429>3.0.co;2-f
Subject(s) - non blocking i/o , density functional theory , ion , ab initio quantum chemistry methods , ab initio , chemistry , electronic structure , condensed matter physics , electron , nickel , coulomb , spectral line , molecular physics , materials science , atomic physics , computational chemistry , physics , molecule , biochemistry , catalysis , organic chemistry , quantum mechanics , astronomy
We compare experimentally observed electron energy loss spectra (EELS) of uranium dioxide UO 2 and nickel monoxide NiO with the results of ab‐initio calculations carried out by using a method combining the local spin density approximation and the Hubbard U term (the LSDA + U method). We show that by taking better account of strong Coulomb correlations between electrons in the 5f shell of uranium ions in UO 2 and in the 3d shell of nickel ions in NiO it is possible to arrive at a better description of electron energy loss spectra, cohesive energies and elastic constants of both oxides compared with local spin density functional theory. For NiO we also compare the LSDA + U results and EELS spectra with a self‐interaction corrected LSDA calculation.