Improved Electronic Structure and Optical Properties of sp-Hybridized Semiconductors Using LDA+USIC
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1876444606432804864 |
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| author | Susanne Mirbt |
| author_facet | Susanne Mirbt |
| contents | Improved Electronic Structure and Optical Properties of sp-Hybridized Semiconductors Using LDA+USIC Susanne Mirbt Clas Persson Física, Astronomía y Matemáticas LDA+USIC Optical properties Electronic structure 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 presentLDA+USIC scheme by comparing the exact exchange (EXX) hole with the LDA exchange hole. The LDA+USICmethod yields good band-gap energies Eg and dielectric constants e(w¼ 0) of Si, Ge, GaAs, and ZnSe. We alsoshow that LDA consistently underestimates the G-point effective electron mc and light-hole mlh masses, andthe underlying reason for this is a too strong light-holeelectron coupling within LDA. The advantages of theLDA+USIC approach are a computational time of the same order as the ordinary LDA, the orbital dependentLDA+USIC exchange-correlation interaction is asymmetric analogously to the EXX potential, and the methodcan be used for materials and compounds involving localized d- and f -orbitals. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436314 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.36 |
| format | Artículo científico |
| id | redalyc_46436314 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Improved Electronic Structure and Optical Properties of sp-Hybridized Semiconductors Using LDA+USIC Susanne Mirbt Física, Astronomía y Matemáticas LDA+USIC Optical properties Electronic structure Improved Electronic Structure and Optical Properties of sp-Hybridized Semiconductors Using LDA+USIC Susanne Mirbt Clas Persson Física, Astronomía y Matemáticas LDA+USIC Optical properties Electronic structure 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 presentLDA+USIC scheme by comparing the exact exchange (EXX) hole with the LDA exchange hole. The LDA+USICmethod yields good band-gap energies Eg and dielectric constants e(w¼ 0) of Si, Ge, GaAs, and ZnSe. We alsoshow that LDA consistently underestimates the G-point effective electron mc and light-hole mlh masses, andthe underlying reason for this is a too strong light-holeelectron coupling within LDA. The advantages of theLDA+USIC approach are a computational time of the same order as the ordinary LDA, the orbital dependentLDA+USIC exchange-correlation interaction is asymmetric analogously to the EXX potential, and the methodcan be used for materials and compounds involving localized d- and f -orbitals. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436314 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.36 |
| title | Improved Electronic Structure and Optical Properties of sp-Hybridized Semiconductors Using LDA+USIC |
| topic | Física, Astronomía y Matemáticas LDA+USIC Optical properties Electronic structure |
| url | https://www.redalyc.org/articulo.oa?id=46436314 |