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Improved electronic structure and optical properties of sp-hybridized semiconductors using LDA+U-SIC
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2006 (English)In: Brazilian journal of physics, ISSN 0103-9733, Vol. 36, no 2A, 286-290 p.Article in journal (Refereed) Published
Abstract [en]

We propose the local density approximation (LDA) plus an on-site Coulomb self-interaction-like correction (SIC) potential for describing sp-hybridized bonds in semiconductors and insulators. We motivate the present LDA+U-SIC scheme by comparing the exact exchange (EXX) hole with the LDA exchange hole. The LDA+U-SIC method yields good band-gap energies E-g and dielectric constants (omega approximate to 0) of Si, Ge, GaAs, and ZnSe. We also show that LDA consistently underestimates the Gamma-point effective electron m, and light-hole M-lh masses, and the underlying reason for this is a too strong light-hole-electron coupling within LDA. The advantages of the LDA+USIC approach are a computational time of the same order as the ordinary LDA, the orbital dependent LDA+USIC exchange-correlation interaction is asymmetric analogously to the EXX potential, and the method can be used for materials and compounds involving localized d- and f-orbitals.

Place, publisher, year, edition, pages
2006. Vol. 36, no 2A, 286-290 p.
Keyword [en]
electronic structure, optical properties, LDA+U-SIC, band-gaps, approximation, spectra
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-15775ISI: 000238575800014ScopusID: 2-s2.0-33746093530OAI: diva2:333817
QC 20100525 QC 20111004. Conference: 12th Brazilian Workshop on Semiconductor Physics (BWSP-12). Sao Jode dos Campos, BRAZIL. APR 04-08, 2005Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-10-04Bibliographically approved

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