期刊
SOLID STATE COMMUNICATIONS
卷 121, 期 9-10, 页码 461-465出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0038-1098(02)00028-5
关键词
semiconductors and insulators; LMTO band structure
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed basis set which consists of two contributions, local atom-centered functions confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states; thus the core and valence states can be treated on an equal footing, Systematic studies of semiconductors and insulators show that the GW fundamental bandgaps consistently fall low in comparison to experiment. Also the quasi-particle (QP) levels differ significantly from other, approximate methods, in particular those that approximate the core with a pseudopotential, or those that include valence states only. (C) 2002 Published by Elsevier Science Ltd.
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